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/sa31-683c65de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sa31-683c65de/inputs/seq.fa: 1 curr_seq: _UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.(((......))))))...)))))))........._ nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/sa31-683c65de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sa31-683c65de/inputs/seq.fa: 1 curr_seq: _UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.(((......))))))...)))))))........._ nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/sa31-683c65de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sa31-683c65de/inputs/seq.fa: 1 curr_seq: _UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.(((......))))))...)))))))........._ nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/sa31-683c65de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sa31-683c65de/inputs/seq.fa: 1 curr_seq: _UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.(((......))))))...)))))))........._ nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/sa31-683c65de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sa31-683c65de/inputs/seq.fa: 1 curr_seq: _UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.(((......))))))...)))))))........._ nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/sa31-683c65de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sa31-683c65de/inputs/seq.fa: 1 curr_seq: _UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.(((......))))))...)))))))........._ nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/sa31-683c65de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sa31-683c65de/inputs/seq.fa: 1 curr_seq: _UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.(((......))))))...)))))))........._ nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/sa31-683c65de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sa31-683c65de/inputs/seq.fa: 1 curr_seq: _UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.(((......))))))...)))))))........._ nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/sa31-683c65de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sa31-683c65de/inputs/seq.fa: 1 curr_seq: _UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.(((......))))))...)))))))........._ nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/sa31-683c65de/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sa31-683c65de/inputs/seq.fa: 1 curr_seq: _UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UCCCACGAUCUCAUUAGUCUGUGGAUAAGCGUGGGACGUCUAUGA 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((((((((.(((......))))))...)))))))........._ nucl1: 13, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 9, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 8, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 7, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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: 436.167035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.167035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.945234 (E_RNA) where: Base-Base interactions energy: -0.450 where: short stacking energy: -0.450 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 612.112 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 436.167035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.167035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.945234 (E_RNA) where: Base-Base interactions energy: -0.450 where: short stacking energy: -0.450 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 612.112 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 436.167035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.167035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.945234 (E_RNA) where: Base-Base interactions energy: -0.450 where: short stacking energy: -0.450 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 612.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 436.167035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.167035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.945234 (E_RNA) where: Base-Base interactions energy: -0.450 where: short stacking energy: -0.450 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 612.112 (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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 436.167035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.167035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.945234 (E_RNA) where: Base-Base interactions energy: -0.450 where: short stacking energy: -0.450 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 612.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 436.167035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.167035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.945234 (E_RNA) where: Base-Base interactions energy: -0.450 where: short stacking energy: -0.450 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 612.112 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 436.167035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.167035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.945234 (E_RNA) where: Base-Base interactions energy: -0.450 where: short stacking energy: -0.450 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 612.112 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 436.167035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.167035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.945234 (E_RNA) where: Base-Base interactions energy: -0.450 where: short stacking energy: -0.450 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 612.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 436.167035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.167035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.945234 (E_RNA) where: Base-Base interactions energy: -0.450 where: short stacking energy: -0.450 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 612.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 436.167035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 436.167035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.945234 (E_RNA) where: Base-Base interactions energy: -0.450 where: short stacking energy: -0.450 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 612.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -301.870166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.870166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.252415 (E_RNA) where: Base-Base interactions energy: -196.350 where: short stacking energy: -64.106 Base-Backbone interact. energy: 2.265 local terms energy: -122.166632 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -12.142 Dist. restrs. and SS energy: 14.382 (S_DIST_RNA) chem. 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: -396.437441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.437441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.615174 (E_RNA) where: Base-Base interactions energy: -264.567 where: short stacking energy: -112.106 Base-Backbone interact. energy: -0.063 local terms energy: -131.985097 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -27.657 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: 2 Temperature: 1.000000 Total energy: -368.390785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.390785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.237265 (E_RNA) where: Base-Base interactions energy: -247.049 where: short stacking energy: -118.457 Base-Backbone interact. energy: -0.189 local terms energy: -125.998879 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 4.846 (S_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: -337.008692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.008692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.639713 (E_RNA) where: Base-Base interactions energy: -213.835 where: short stacking energy: -105.176 Base-Backbone interact. energy: 0.017 local terms energy: -135.822064 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 12.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -315.975308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.975308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.198843 (E_RNA) where: Base-Base interactions energy: -201.123 where: short stacking energy: -94.313 Base-Backbone interact. energy: -0.432 local terms energy: -121.643326 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 7.224 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -256.018639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.018639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.370223 (E_RNA) where: Base-Base interactions energy: -167.084 where: short stacking energy: -59.963 Base-Backbone interact. energy: 1.142 local terms energy: -96.428411 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -374.993012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.993012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.210957 (E_RNA) where: Base-Base interactions energy: -256.559 where: short stacking energy: -100.486 Base-Backbone interact. energy: -0.245 local terms energy: -121.406695 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -351.146203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.146203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.103160 (E_RNA) where: Base-Base interactions energy: -233.566 where: short stacking energy: -103.258 Base-Backbone interact. energy: 0.757 local terms energy: -122.294960 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -26.353 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -207.097594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.097594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.433428 (E_RNA) where: Base-Base interactions energy: -104.812 where: short stacking energy: -48.845 Base-Backbone interact. energy: -0.976 local terms energy: -116.645421 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 15.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -331.844199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.844199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.491200 (E_RNA) where: Base-Base interactions energy: -216.127 where: short stacking energy: -89.818 Base-Backbone interact. energy: -0.077 local terms energy: -118.287432 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -302.711567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.711567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.894506 (E_RNA) where: Base-Base interactions energy: -182.958 where: short stacking energy: -76.488 Base-Backbone interact. energy: -0.832 local terms energy: -135.103975 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 16.183 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -441.506568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.506568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.426474 (E_RNA) where: Base-Base interactions energy: -295.767 where: short stacking energy: -130.918 Base-Backbone interact. energy: -0.252 local terms energy: -148.407148 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -394.576281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.576281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.470639 (E_RNA) where: Base-Base interactions energy: -270.979 where: short stacking energy: -117.947 Base-Backbone interact. energy: 0.249 local terms energy: -124.740305 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -344.182327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.182327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.532345 (E_RNA) where: Base-Base interactions energy: -213.764 where: short stacking energy: -108.064 Base-Backbone interact. energy: -0.841 local terms energy: -139.927876 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 10.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -370.672056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.672056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.733898 (E_RNA) where: Base-Base interactions energy: -241.493 where: short stacking energy: -109.953 Base-Backbone interact. energy: 0.329 local terms energy: -135.569818 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -398.290694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.290694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.584416 (E_RNA) where: Base-Base interactions energy: -282.229 where: short stacking energy: -117.610 Base-Backbone interact. energy: 0.444 local terms energy: -116.799770 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -26.124 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: 3 Temperature: 1.200000 Total energy: -266.715807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.715807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.981070 (E_RNA) where: Base-Base interactions energy: -177.494 where: short stacking energy: -60.210 Base-Backbone interact. energy: 0.704 local terms energy: -94.191417 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -354.170196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.170196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.823291 (E_RNA) where: Base-Base interactions energy: -244.198 where: short stacking energy: -117.595 Base-Backbone interact. energy: -0.124 local terms energy: -113.501018 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -236.378066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.378066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.663479 (E_RNA) where: Base-Base interactions energy: -161.298 where: short stacking energy: -63.963 Base-Backbone interact. energy: -0.505 local terms energy: -93.860410 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -8.846 Dist. restrs. and SS energy: 19.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -330.753293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.753293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.750864 (E_RNA) where: Base-Base interactions energy: -225.713 where: short stacking energy: -88.515 Base-Backbone interact. energy: 1.271 local terms energy: -114.309339 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 7.998 (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: 4 Temperature: 0.900000 Total energy: -468.336575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.336575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.926007 (E_RNA) where: Base-Base interactions energy: -310.150 where: short stacking energy: -146.661 Base-Backbone interact. energy: -1.029 local terms energy: -159.747578 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -313.936705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.936705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.026105 (E_RNA) where: Base-Base interactions energy: -206.664 where: short stacking energy: -88.760 Base-Backbone interact. energy: 0.912 local terms energy: -124.274689 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 16.089 (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: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -409.850405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.850405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.102823 (E_RNA) where: Base-Base interactions energy: -270.973 where: short stacking energy: -128.591 Base-Backbone interact. energy: -0.192 local terms energy: -139.938199 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 1.252 (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: 4 Temperature: 1.050000 Total energy: -358.425009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.425009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.185198 (E_RNA) where: Base-Base interactions energy: -234.680 where: short stacking energy: -108.008 Base-Backbone interact. energy: -0.999 local terms energy: -133.506043 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 10.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -427.483727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.483727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.572039 (E_RNA) where: Base-Base interactions energy: -309.337 where: short stacking energy: -136.234 Base-Backbone interact. energy: -0.062 local terms energy: -118.172839 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -30.401 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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -376.987335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.987335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.388013 (E_RNA) where: Base-Base interactions energy: -258.651 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.970 local terms energy: -123.766905 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -25.095 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -379.315069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.315069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.189502 (E_RNA) where: Base-Base interactions energy: -243.080 where: short stacking energy: -109.639 Base-Backbone interact. energy: 0.162 local terms energy: -138.271329 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -304.754662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.754662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.049857 (E_RNA) where: Base-Base interactions energy: -205.512 where: short stacking energy: -84.163 Base-Backbone interact. energy: -0.634 local terms energy: -105.903384 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 7.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -341.063054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.063054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.257717 (E_RNA) where: Base-Base interactions energy: -226.273 where: short stacking energy: -86.515 Base-Backbone interact. energy: -0.270 local terms energy: -117.714882 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -238.454356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.454356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.359481 (E_RNA) where: Base-Base interactions energy: -163.208 where: short stacking energy: -68.283 Base-Backbone interact. energy: -0.227 local terms energy: -84.924894 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -466.875330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.875330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.293272 (E_RNA) where: Base-Base interactions energy: -319.409 where: short stacking energy: -142.992 Base-Backbone interact. energy: -0.002 local terms energy: -150.882013 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -422.739323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.739323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.368538 (E_RNA) where: Base-Base interactions energy: -283.068 where: short stacking energy: -141.251 Base-Backbone interact. energy: -0.046 local terms energy: -140.254570 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -285.415260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.415260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.484099 (E_RNA) where: Base-Base interactions energy: -182.344 where: short stacking energy: -100.114 Base-Backbone interact. energy: 0.769 local terms energy: -123.909306 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 20.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -433.393682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.393682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.015012 (E_RNA) where: Base-Base interactions energy: -294.621 where: short stacking energy: -111.745 Base-Backbone interact. energy: -1.154 local terms energy: -138.240363 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -29.522 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: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -360.715115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.715115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.583122 (E_RNA) where: Base-Base interactions energy: -239.196 where: short stacking energy: -110.385 Base-Backbone interact. energy: -0.174 local terms energy: -131.213250 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 9.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -414.296792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.296792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.557161 (E_RNA) where: Base-Base interactions energy: -281.592 where: short stacking energy: -120.098 Base-Backbone interact. energy: -0.058 local terms energy: -132.906791 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -29.377 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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -373.961236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.961236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.251721 (E_RNA) where: Base-Base interactions energy: -256.711 where: short stacking energy: -113.727 Base-Backbone interact. energy: 1.915 local terms energy: -123.455658 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 4.290 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -383.110148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.110148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.293953 (E_RNA) where: Base-Base interactions energy: -266.926 where: short stacking energy: -100.609 Base-Backbone interact. energy: -0.956 local terms energy: -115.411295 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -4.540 tors. eta vs tors. theta energy: -29.685 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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -275.254550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.254550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.832947 (E_RNA) where: Base-Base interactions energy: -187.155 where: short stacking energy: -81.086 Base-Backbone interact. energy: 0.849 local terms energy: -98.526720 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 9.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -318.185120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.185120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.679091 (E_RNA) where: Base-Base interactions energy: -224.775 where: short stacking energy: -86.637 Base-Backbone interact. energy: 3.825 local terms energy: -102.728574 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -489.116960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.116960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.444708 (E_RNA) where: Base-Base interactions energy: -333.444 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.201 local terms energy: -158.800265 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 3.328 (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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -430.942951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.942951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.300457 (E_RNA) where: Base-Base interactions energy: -295.392 where: short stacking energy: -134.248 Base-Backbone interact. energy: -1.526 local terms energy: -136.382467 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -458.839913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.839913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.200471 (E_RNA) where: Base-Base interactions energy: -310.127 where: short stacking energy: -131.954 Base-Backbone interact. energy: -0.671 local terms energy: -148.401712 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -33.982 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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -273.500889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.500889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.182048 (E_RNA) where: Base-Base interactions energy: -164.094 where: short stacking energy: -75.507 Base-Backbone interact. energy: -0.411 local terms energy: -122.677330 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -16.696 Dist. restrs. and SS energy: 13.681 (S_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: -415.666560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.666560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.270562 (E_RNA) where: Base-Base interactions energy: -281.104 where: short stacking energy: -125.482 Base-Backbone interact. energy: -0.277 local terms energy: -134.889427 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -30.275 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -370.684431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.684431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.092877 (E_RNA) where: Base-Base interactions energy: -255.192 where: short stacking energy: -97.590 Base-Backbone interact. energy: -0.140 local terms energy: -115.759965 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -398.274116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.274116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.677524 (E_RNA) where: Base-Base interactions energy: -267.991 where: short stacking energy: -118.185 Base-Backbone interact. energy: 2.721 local terms energy: -133.407969 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -371.131682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.131682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.160856 (E_RNA) where: Base-Base interactions energy: -256.330 where: short stacking energy: -101.183 Base-Backbone interact. energy: 0.448 local terms energy: -122.278421 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 7.029 (S_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: -298.665535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.665535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.229483 (E_RNA) where: Base-Base interactions energy: -211.744 where: short stacking energy: -86.837 Base-Backbone interact. energy: -1.193 local terms energy: -89.292710 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -328.840173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.840173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.730527 (E_RNA) where: Base-Base interactions energy: -232.849 where: short stacking energy: -92.769 Base-Backbone interact. energy: -0.445 local terms energy: -100.436307 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -465.092501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.092501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.955402 (E_RNA) where: Base-Base interactions energy: -322.383 where: short stacking energy: -155.032 Base-Backbone interact. energy: -0.179 local terms energy: -144.393452 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -461.075433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.075433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.196397 (E_RNA) where: Base-Base interactions energy: -317.312 where: short stacking energy: -137.276 Base-Backbone interact. energy: 1.485 local terms energy: -145.369917 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -422.984821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.984821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.876851 (E_RNA) where: Base-Base interactions energy: -276.005 where: short stacking energy: -130.188 Base-Backbone interact. energy: 0.598 local terms energy: -149.469300 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -34.439 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -29.651 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: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -439.547630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.547630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.622375 (E_RNA) where: Base-Base interactions energy: -294.631 where: short stacking energy: -124.734 Base-Backbone interact. energy: -0.115 local terms energy: -144.875859 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -32.991 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -268.956253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.956253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.337621 (E_RNA) where: Base-Base interactions energy: -161.490 where: short stacking energy: -68.762 Base-Backbone interact. energy: 0.148 local terms energy: -115.994827 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -11.768 Dist. restrs. and SS energy: 8.381 (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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -421.863505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.863505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.191963 (E_RNA) where: Base-Base interactions energy: -290.862 where: short stacking energy: -118.321 Base-Backbone interact. energy: -0.910 local terms energy: -130.420052 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -403.006762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.006762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.345584 (E_RNA) where: Base-Base interactions energy: -288.419 where: short stacking energy: -128.064 Base-Backbone interact. energy: -0.723 local terms energy: -114.203721 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -367.011289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.011289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.306994 (E_RNA) where: Base-Base interactions energy: -236.172 where: short stacking energy: -94.936 Base-Backbone interact. energy: 0.752 local terms energy: -133.887451 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -362.909030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.909030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.134245 (E_RNA) where: Base-Base interactions energy: -270.187 where: short stacking energy: -110.018 Base-Backbone interact. energy: 0.458 local terms energy: -93.405125 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -23.705 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: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -327.171340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.171340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.029440 (E_RNA) where: Base-Base interactions energy: -229.983 where: short stacking energy: -97.519 Base-Backbone interact. energy: 1.277 local terms energy: -104.323392 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -471.298177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.298177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.341013 (E_RNA) where: Base-Base interactions energy: -319.586 where: short stacking energy: -130.171 Base-Backbone interact. energy: 0.242 local terms energy: -151.997485 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -36.652 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -454.715444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.715444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.955078 (E_RNA) where: Base-Base interactions energy: -298.676 where: short stacking energy: -139.542 Base-Backbone interact. energy: -0.558 local terms energy: -158.721045 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 3.240 (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: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -448.497489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.497489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.681732 (E_RNA) where: Base-Base interactions energy: -313.716 where: short stacking energy: -135.060 Base-Backbone interact. energy: -0.170 local terms energy: -134.795256 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -34.541 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: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -397.678458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.678458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.093085 (E_RNA) where: Base-Base interactions energy: -277.180 where: short stacking energy: -125.287 Base-Backbone interact. energy: -0.267 local terms energy: -126.645942 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -26.536 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -439.747111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.747111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.965549 (E_RNA) where: Base-Base interactions energy: -302.720 where: short stacking energy: -120.083 Base-Backbone interact. energy: -0.538 local terms energy: -137.707910 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -279.020137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.020137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.401349 (E_RNA) where: Base-Base interactions energy: -164.115 where: short stacking energy: -74.786 Base-Backbone interact. energy: -0.118 local terms energy: -122.169187 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -410.211153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.211153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.533632 (E_RNA) where: Base-Base interactions energy: -283.621 where: short stacking energy: -116.624 Base-Backbone interact. energy: 0.353 local terms energy: -127.266160 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -26.828 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: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -368.633849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.633849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.405244 (E_RNA) where: Base-Base interactions energy: -238.275 where: short stacking energy: -111.214 Base-Backbone interact. energy: 0.673 local terms energy: -136.802724 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -24.258 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -348.355298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.355298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.518685 (E_RNA) where: Base-Base interactions energy: -232.683 where: short stacking energy: -100.214 Base-Backbone interact. energy: -0.381 local terms energy: -117.455041 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -25.235 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: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -383.075683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.075683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.323123 (E_RNA) where: Base-Base interactions energy: -268.225 where: short stacking energy: -113.205 Base-Backbone interact. energy: -0.523 local terms energy: -114.575223 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -31.976 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: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -493.906868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.906868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.172213 (E_RNA) where: Base-Base interactions energy: -341.703 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.365 local terms energy: -152.103767 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -445.389553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.389553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.426357 (E_RNA) where: Base-Base interactions energy: -298.085 where: short stacking energy: -123.391 Base-Backbone interact. energy: -0.243 local terms energy: -147.098664 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -33.124 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -451.240436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.240436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.393248 (E_RNA) where: Base-Base interactions energy: -302.211 where: short stacking energy: -136.722 Base-Backbone interact. energy: -0.291 local terms energy: -151.891575 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -485.532339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.532339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.687719 (E_RNA) where: Base-Base interactions energy: -323.733 where: short stacking energy: -136.139 Base-Backbone interact. energy: -0.628 local terms energy: -161.326876 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -376.037874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.037874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.116934 (E_RNA) where: Base-Base interactions energy: -249.890 where: short stacking energy: -113.094 Base-Backbone interact. energy: -0.148 local terms energy: -130.079020 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -444.923135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.923135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.271193 (E_RNA) where: Base-Base interactions energy: -309.919 where: short stacking energy: -145.441 Base-Backbone interact. energy: -0.631 local terms energy: -134.721364 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -41.259 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: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -259.938670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.938670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.374170 (E_RNA) where: Base-Base interactions energy: -161.700 where: short stacking energy: -64.576 Base-Backbone interact. energy: -1.021 local terms energy: -110.652724 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 13.435 (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: 9 Temperature: 1.250000 Total energy: -372.091378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.091378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.808196 (E_RNA) where: Base-Base interactions energy: -258.147 where: short stacking energy: -108.605 Base-Backbone interact. energy: 1.445 local terms energy: -117.105766 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -28.264 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: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -347.095691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.095691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.218667 (E_RNA) where: Base-Base interactions energy: -229.509 where: short stacking energy: -108.721 Base-Backbone interact. energy: 0.878 local terms energy: -120.587622 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -386.634052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.634052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.591737 (E_RNA) where: Base-Base interactions energy: -277.127 where: short stacking energy: -111.850 Base-Backbone interact. energy: -0.333 local terms energy: -110.131191 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -29.098 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -461.055638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.055638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.315273 (E_RNA) where: Base-Base interactions energy: -312.646 where: short stacking energy: -139.375 Base-Backbone interact. energy: -0.034 local terms energy: -148.634877 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -490.577917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.577917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.709196 (E_RNA) where: Base-Base interactions energy: -336.356 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.204 local terms energy: -154.149421 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -495.313316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.313316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.394734 (E_RNA) where: Base-Base interactions energy: -358.584 where: short stacking energy: -149.019 Base-Backbone interact. energy: 1.233 local terms energy: -138.043024 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -40.783 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: 10 Temperature: 1.050000 Total energy: -432.028967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.028967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.750976 (E_RNA) where: Base-Base interactions energy: -286.731 where: short stacking energy: -133.497 Base-Backbone interact. energy: 0.325 local terms energy: -150.344924 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -437.664239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.664239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.929709 (E_RNA) where: Base-Base interactions energy: -291.756 where: short stacking energy: -128.320 Base-Backbone interact. energy: -0.210 local terms energy: -145.963442 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -366.286053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.286053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.753115 (E_RNA) where: Base-Base interactions energy: -250.888 where: short stacking energy: -106.953 Base-Backbone interact. energy: -0.730 local terms energy: -117.135540 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -18.644 Dist. restrs. and SS energy: 2.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -403.943158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.943158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.969289 (E_RNA) where: Base-Base interactions energy: -270.358 where: short stacking energy: -122.939 Base-Backbone interact. energy: -0.099 local terms energy: -135.512937 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -32.899 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: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -254.351896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.351896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.661785 (E_RNA) where: Base-Base interactions energy: -163.317 where: short stacking energy: -61.724 Base-Backbone interact. energy: 1.395 local terms energy: -109.740165 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -16.323 Dist. restrs. and SS energy: 17.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -380.730859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.730859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.081075 (E_RNA) where: Base-Base interactions energy: -244.562 where: short stacking energy: -96.977 Base-Backbone interact. energy: -0.485 local terms energy: -136.033795 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -28.835 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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -352.177206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.177206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.439688 (E_RNA) where: Base-Base interactions energy: -250.502 where: short stacking energy: -93.034 Base-Backbone interact. energy: -0.725 local terms energy: -104.213064 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -484.631728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.631728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.786568 (E_RNA) where: Base-Base interactions energy: -317.608 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.039 local terms energy: -167.140486 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -42.561 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: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -500.383771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.383771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.388357 (E_RNA) where: Base-Base interactions energy: -348.830 where: short stacking energy: -135.282 Base-Backbone interact. energy: -0.542 local terms energy: -151.016699 where: bonds (distance) C4'-P energy: -32.926 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -34.664 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: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -480.286927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.286927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.546990 (E_RNA) where: Base-Base interactions energy: -339.441 where: short stacking energy: -136.529 Base-Backbone interact. energy: -0.191 local terms energy: -140.914776 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -31.754 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: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -443.643706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.643706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.312708 (E_RNA) where: Base-Base interactions energy: -297.756 where: short stacking energy: -133.079 Base-Backbone interact. energy: -1.379 local terms energy: -148.177626 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 3.669 (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: 11 Temperature: 1.100000 Total energy: -432.079767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.079767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.324391 (E_RNA) where: Base-Base interactions energy: -298.111 where: short stacking energy: -128.842 Base-Backbone interact. energy: -0.574 local terms energy: -133.638930 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -29.244 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: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -381.328255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.328255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.364533 (E_RNA) where: Base-Base interactions energy: -270.184 where: short stacking energy: -118.900 Base-Backbone interact. energy: -0.331 local terms energy: -112.850098 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -353.954978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.954978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.407464 (E_RNA) where: Base-Base interactions energy: -249.776 where: short stacking energy: -102.633 Base-Backbone interact. energy: 1.644 local terms energy: -110.275108 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -421.973614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.973614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.244736 (E_RNA) where: Base-Base interactions energy: -280.910 where: short stacking energy: -127.189 Base-Backbone interact. energy: -0.142 local terms energy: -141.192080 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -39.906 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: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -209.949005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.949005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.613899 (E_RNA) where: Base-Base interactions energy: -135.885 where: short stacking energy: -71.591 Base-Backbone interact. energy: 0.302 local terms energy: -93.031298 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -8.157 Dist. restrs. and SS energy: 18.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -373.842386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.842386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.166037 (E_RNA) where: Base-Base interactions energy: -251.979 where: short stacking energy: -100.325 Base-Backbone interact. energy: -0.296 local terms energy: -121.891372 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -26.756 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: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -504.556789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.556789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.634272 (E_RNA) where: Base-Base interactions energy: -347.855 where: short stacking energy: -147.891 Base-Backbone interact. energy: -0.851 local terms energy: -155.927736 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -38.587 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: 12 Temperature: 0.950000 Total energy: -480.623246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.623246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.767140 (E_RNA) where: Base-Base interactions energy: -322.744 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.489 local terms energy: -157.534814 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -43.079 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: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -463.338699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.338699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.304808 (E_RNA) where: Base-Base interactions energy: -303.837 where: short stacking energy: -131.476 Base-Backbone interact. energy: -0.578 local terms energy: -161.889819 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -452.528920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.528920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.734408 (E_RNA) where: Base-Base interactions energy: -307.751 where: short stacking energy: -133.586 Base-Backbone interact. energy: 1.307 local terms energy: -146.291148 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -395.881929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.881929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.114231 (E_RNA) where: Base-Base interactions energy: -264.171 where: short stacking energy: -112.320 Base-Backbone interact. energy: -1.015 local terms energy: -135.928776 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -32.584 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: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -436.445271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.445271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.582563 (E_RNA) where: Base-Base interactions energy: -303.157 where: short stacking energy: -119.693 Base-Backbone interact. energy: -0.005 local terms energy: -133.420942 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -441.613536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.613536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.048690 (E_RNA) where: Base-Base interactions energy: -301.217 where: short stacking energy: -136.032 Base-Backbone interact. energy: -0.236 local terms energy: -140.595365 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -36.973 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: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -350.081693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.081693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.203660 (E_RNA) where: Base-Base interactions energy: -234.914 where: short stacking energy: -102.520 Base-Backbone interact. energy: -2.943 local terms energy: -118.346659 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -395.026492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.026492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.158990 (E_RNA) where: Base-Base interactions energy: -275.923 where: short stacking energy: -118.464 Base-Backbone interact. energy: 1.205 local terms energy: -120.440948 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -232.728447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.728447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.857489 (E_RNA) where: Base-Base interactions energy: -137.702 where: short stacking energy: -69.015 Base-Backbone interact. energy: -0.497 local terms energy: -103.658047 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 9.129 (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: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -513.326942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.326942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.524003 (E_RNA) where: Base-Base interactions energy: -347.663 where: short stacking energy: -150.799 Base-Backbone interact. energy: -0.310 local terms energy: -165.551671 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -48.293 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: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -475.298029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.298029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.381501 (E_RNA) where: Base-Base interactions energy: -323.540 where: short stacking energy: -145.817 Base-Backbone interact. energy: -0.377 local terms energy: -151.463759 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -469.666012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.666012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.277653 (E_RNA) where: Base-Base interactions energy: -308.066 where: short stacking energy: -146.462 Base-Backbone interact. energy: -0.257 local terms energy: -164.954396 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -470.214356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.214356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.641164 (E_RNA) where: Base-Base interactions energy: -318.211 where: short stacking energy: -152.332 Base-Backbone interact. energy: 0.983 local terms energy: -153.413186 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -409.914351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.914351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.693986 (E_RNA) where: Base-Base interactions energy: -280.403 where: short stacking energy: -123.969 Base-Backbone interact. energy: -0.320 local terms energy: -131.970855 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -425.398065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.398065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.246940 (E_RNA) where: Base-Base interactions energy: -286.440 where: short stacking energy: -122.571 Base-Backbone interact. energy: -0.388 local terms energy: -139.418329 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -30.766 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: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -405.725756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.725756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.224160 (E_RNA) where: Base-Base interactions energy: -269.493 where: short stacking energy: -114.677 Base-Backbone interact. energy: -0.343 local terms energy: -136.387997 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -22.541 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: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -401.672043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.672043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.923280 (E_RNA) where: Base-Base interactions energy: -272.750 where: short stacking energy: -121.640 Base-Backbone interact. energy: -0.192 local terms energy: -128.981116 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -34.304 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: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -332.282223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.282223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.454656 (E_RNA) where: Base-Base interactions energy: -224.115 where: short stacking energy: -92.411 Base-Backbone interact. energy: -0.850 local terms energy: -113.489436 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 6.172 (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: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -214.282152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.282152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.934237 (E_RNA) where: Base-Base interactions energy: -138.041 where: short stacking energy: -60.673 Base-Backbone interact. energy: -0.028 local terms energy: -87.864693 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 11.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -498.702449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.702449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.783493 (E_RNA) where: Base-Base interactions energy: -343.961 where: short stacking energy: -148.679 Base-Backbone interact. energy: -0.461 local terms energy: -154.361826 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -40.554 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: 14 Temperature: 0.950000 Total energy: -472.558645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.558645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.659974 (E_RNA) where: Base-Base interactions energy: -323.701 where: short stacking energy: -143.945 Base-Backbone interact. energy: -2.442 local terms energy: -146.516945 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -462.323322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.323322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.869517 (E_RNA) where: Base-Base interactions energy: -320.363 where: short stacking energy: -143.244 Base-Backbone interact. energy: 0.793 local terms energy: -146.298638 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -459.304432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.304432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.594788 (E_RNA) where: Base-Base interactions energy: -318.019 where: short stacking energy: -138.239 Base-Backbone interact. energy: -0.756 local terms energy: -140.819923 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -462.216458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.216458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.045819 (E_RNA) where: Base-Base interactions energy: -306.254 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.245 local terms energy: -156.547354 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -43.926 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: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -404.091271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.091271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.889624 (E_RNA) where: Base-Base interactions energy: -282.714 where: short stacking energy: -125.454 Base-Backbone interact. energy: -0.579 local terms energy: -123.596599 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: 2.798 (S_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: 14 Temperature: 1.200000 Total energy: -419.686364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.686364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.341708 (E_RNA) where: Base-Base interactions energy: -286.027 where: short stacking energy: -122.489 Base-Backbone interact. energy: -0.955 local terms energy: -133.359130 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -405.570266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.570266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.739822 (E_RNA) where: Base-Base interactions energy: -275.565 where: short stacking energy: -109.542 Base-Backbone interact. energy: -0.144 local terms energy: -130.030932 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -317.806920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.806920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.678855 (E_RNA) where: Base-Base interactions energy: -218.338 where: short stacking energy: -87.846 Base-Backbone interact. energy: -1.765 local terms energy: -102.576218 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -218.886179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.886179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.318800 (E_RNA) where: Base-Base interactions energy: -157.495 where: short stacking energy: -67.075 Base-Backbone interact. energy: -0.694 local terms energy: -73.129976 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 12.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -506.339624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.339624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.559522 (E_RNA) where: Base-Base interactions energy: -352.601 where: short stacking energy: -154.362 Base-Backbone interact. energy: -1.563 local terms energy: -152.395835 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -42.504 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: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -486.257483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.257483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.086276 (E_RNA) where: Base-Base interactions energy: -329.784 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.942 local terms energy: -159.360604 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 3.829 (S_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: -470.641816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.641816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.016070 (E_RNA) where: Base-Base interactions energy: -313.092 where: short stacking energy: -139.681 Base-Backbone interact. energy: -1.584 local terms energy: -156.340455 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -451.671282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.671282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.807808 (E_RNA) where: Base-Base interactions energy: -307.936 where: short stacking energy: -135.184 Base-Backbone interact. energy: -0.302 local terms energy: -143.569425 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -443.283541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.283541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.531733 (E_RNA) where: Base-Base interactions energy: -307.396 where: short stacking energy: -133.338 Base-Backbone interact. energy: -0.034 local terms energy: -136.102675 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -443.756471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.756471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.104862 (E_RNA) where: Base-Base interactions energy: -297.191 where: short stacking energy: -132.208 Base-Backbone interact. energy: -0.595 local terms energy: -146.319495 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -419.360425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.360425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.435522 (E_RNA) where: Base-Base interactions energy: -279.327 where: short stacking energy: -118.952 Base-Backbone interact. energy: -0.042 local terms energy: -140.066323 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -34.032 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: 15 Temperature: 1.250000 Total energy: -400.932467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.932467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.741447 (E_RNA) where: Base-Base interactions energy: -280.411 where: short stacking energy: -123.693 Base-Backbone interact. energy: -0.020 local terms energy: -122.309703 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -23.875 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -341.083321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.083321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.702668 (E_RNA) where: Base-Base interactions energy: -219.348 where: short stacking energy: -96.550 Base-Backbone interact. energy: 1.218 local terms energy: -125.572680 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -20.708 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -213.910628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.910628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.009282 (E_RNA) where: Base-Base interactions energy: -132.740 where: short stacking energy: -66.239 Base-Backbone interact. energy: -0.975 local terms energy: -103.294657 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 23.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -502.301418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.301418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.424867 (E_RNA) where: Base-Base interactions energy: -349.178 where: short stacking energy: -138.261 Base-Backbone interact. energy: -0.780 local terms energy: -152.467114 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -39.974 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: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -466.739921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.739921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.302569 (E_RNA) where: Base-Base interactions energy: -315.250 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.102 local terms energy: -154.950458 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -463.662128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.662128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.677283 (E_RNA) where: Base-Base interactions energy: -314.931 where: short stacking energy: -142.973 Base-Backbone interact. energy: -0.167 local terms energy: -148.578778 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -38.555 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: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -478.348817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.348817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.560995 (E_RNA) where: Base-Base interactions energy: -321.543 where: short stacking energy: -142.661 Base-Backbone interact. energy: -0.021 local terms energy: -156.996758 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -454.952318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.952318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.345365 (E_RNA) where: Base-Base interactions energy: -305.676 where: short stacking energy: -137.838 Base-Backbone interact. energy: -0.375 local terms energy: -149.294832 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -433.521580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.521580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.517380 (E_RNA) where: Base-Base interactions energy: -297.021 where: short stacking energy: -124.785 Base-Backbone interact. energy: -0.337 local terms energy: -137.159031 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -36.728 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: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -428.607345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.607345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.949320 (E_RNA) where: Base-Base interactions energy: -287.840 where: short stacking energy: -124.089 Base-Backbone interact. energy: 0.569 local terms energy: -141.678440 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -39.684 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: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -420.500807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.500807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.760184 (E_RNA) where: Base-Base interactions energy: -293.075 where: short stacking energy: -113.411 Base-Backbone interact. energy: -0.288 local terms energy: -127.398063 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -27.677 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: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -364.275981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.275981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.631037 (E_RNA) where: Base-Base interactions energy: -255.360 where: short stacking energy: -106.162 Base-Backbone interact. energy: -0.063 local terms energy: -109.208431 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -230.312111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.312111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.827024 (E_RNA) where: Base-Base interactions energy: -141.575 where: short stacking energy: -57.875 Base-Backbone interact. energy: -1.240 local terms energy: -99.012413 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 11.515 (S_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: -506.177567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.177567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.236566 (E_RNA) where: Base-Base interactions energy: -351.473 where: short stacking energy: -142.551 Base-Backbone interact. energy: -1.708 local terms energy: -153.055079 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -37.703 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -490.243989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.243989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.674191 (E_RNA) where: Base-Base interactions energy: -323.338 where: short stacking energy: -146.142 Base-Backbone interact. energy: -0.009 local terms energy: -167.327194 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -468.411903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.411903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.963590 (E_RNA) where: Base-Base interactions energy: -308.529 where: short stacking energy: -148.391 Base-Backbone interact. energy: -1.216 local terms energy: -162.218372 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -456.634324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.634324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.992025 (E_RNA) where: Base-Base interactions energy: -307.399 where: short stacking energy: -135.818 Base-Backbone interact. energy: -0.048 local terms energy: -149.544707 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -40.705 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: 17 Temperature: 1.100000 Total energy: -446.294784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.294784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.443902 (E_RNA) where: Base-Base interactions energy: -297.135 where: short stacking energy: -132.243 Base-Backbone interact. energy: -0.182 local terms energy: -149.126328 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -420.840064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.840064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.061845 (E_RNA) where: Base-Base interactions energy: -286.567 where: short stacking energy: -113.226 Base-Backbone interact. energy: 0.993 local terms energy: -135.487269 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -24.414 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: 17 Temperature: 1.200000 Total energy: -433.709759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.709759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.825134 (E_RNA) where: Base-Base interactions energy: -292.230 where: short stacking energy: -121.306 Base-Backbone interact. energy: -0.161 local terms energy: -141.434110 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -40.358 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: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -419.869985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.869985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.106667 (E_RNA) where: Base-Base interactions energy: -281.102 where: short stacking energy: -125.331 Base-Backbone interact. energy: -0.146 local terms energy: -138.858767 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -385.043869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.043869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.414574 (E_RNA) where: Base-Base interactions energy: -264.494 where: short stacking energy: -105.888 Base-Backbone interact. energy: -0.314 local terms energy: -120.606014 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -292.474826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.474826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.069466 (E_RNA) where: Base-Base interactions energy: -191.769 where: short stacking energy: -79.302 Base-Backbone interact. energy: -0.579 local terms energy: -103.721948 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -515.698400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.698400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.011641 (E_RNA) where: Base-Base interactions energy: -361.292 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.433 local terms energy: -154.286537 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -494.910843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.910843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.938723 (E_RNA) where: Base-Base interactions energy: -349.440 where: short stacking energy: -147.942 Base-Backbone interact. energy: -0.254 local terms energy: -145.244720 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -477.484384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.484384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.629608 (E_RNA) where: Base-Base interactions energy: -320.631 where: short stacking energy: -154.878 Base-Backbone interact. energy: -1.028 local terms energy: -158.971452 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 3.145 (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: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -444.649130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.649130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.753608 (E_RNA) where: Base-Base interactions energy: -300.225 where: short stacking energy: -129.819 Base-Backbone interact. energy: -0.595 local terms energy: -143.933830 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -33.072 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: 18 Temperature: 1.100000 Total energy: -468.980433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.980433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.630199 (E_RNA) where: Base-Base interactions energy: -314.496 where: short stacking energy: -150.575 Base-Backbone interact. energy: -1.374 local terms energy: -153.760324 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -416.219819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.219819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.587210 (E_RNA) where: Base-Base interactions energy: -287.582 where: short stacking energy: -113.288 Base-Backbone interact. energy: -0.159 local terms energy: -128.845978 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -408.536570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.536570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.803520 (E_RNA) where: Base-Base interactions energy: -282.149 where: short stacking energy: -118.365 Base-Backbone interact. energy: -0.113 local terms energy: -126.540859 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -28.370 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: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -399.503383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.503383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.442603 (E_RNA) where: Base-Base interactions energy: -275.402 where: short stacking energy: -122.360 Base-Backbone interact. energy: 0.148 local terms energy: -126.188791 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -395.924093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.924093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.043220 (E_RNA) where: Base-Base interactions energy: -275.879 where: short stacking energy: -115.358 Base-Backbone interact. energy: -0.253 local terms energy: -119.910502 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -34.931 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: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -321.785390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.785390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.682299 (E_RNA) where: Base-Base interactions energy: -228.597 where: short stacking energy: -86.822 Base-Backbone interact. energy: -0.725 local terms energy: -97.359952 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -505.369460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.369460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.616440 (E_RNA) where: Base-Base interactions energy: -335.602 where: short stacking energy: -152.394 Base-Backbone interact. energy: -0.197 local terms energy: -169.817210 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -44.535 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: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -501.230726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.230726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.596694 (E_RNA) where: Base-Base interactions energy: -331.511 where: short stacking energy: -148.581 Base-Backbone interact. energy: 0.179 local terms energy: -170.264555 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -470.002563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.002563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.060273 (E_RNA) where: Base-Base interactions energy: -307.338 where: short stacking energy: -144.658 Base-Backbone interact. energy: -0.038 local terms energy: -165.684979 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 3.058 (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: 19 Temperature: 1.050000 Total energy: -456.216034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.216034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.702388 (E_RNA) where: Base-Base interactions energy: -315.848 where: short stacking energy: -138.101 Base-Backbone interact. energy: 0.005 local terms energy: -140.859302 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -37.242 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: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -430.490913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.490913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.732823 (E_RNA) where: Base-Base interactions energy: -284.372 where: short stacking energy: -121.970 Base-Backbone interact. energy: -0.177 local terms energy: -147.183071 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -429.372352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.372352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.434018 (E_RNA) where: Base-Base interactions energy: -286.511 where: short stacking energy: -127.928 Base-Backbone interact. energy: 0.822 local terms energy: -143.745239 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -30.535 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: 19 Temperature: 1.200000 Total energy: -426.109220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.109220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.334107 (E_RNA) where: Base-Base interactions energy: -295.285 where: short stacking energy: -126.086 Base-Backbone interact. energy: -0.367 local terms energy: -130.682019 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -26.847 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: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -425.903050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.903050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.349036 (E_RNA) where: Base-Base interactions energy: -289.134 where: short stacking energy: -135.674 Base-Backbone interact. energy: -0.478 local terms energy: -136.737528 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -37.128 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: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -398.911159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.911159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.393859 (E_RNA) where: Base-Base interactions energy: -274.480 where: short stacking energy: -117.101 Base-Backbone interact. energy: -0.165 local terms energy: -124.748871 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -37.037 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: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -318.953920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.953920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.895821 (E_RNA) where: Base-Base interactions energy: -215.650 where: short stacking energy: -100.583 Base-Backbone interact. energy: -0.135 local terms energy: -107.110631 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -513.113068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.113068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.359360 (E_RNA) where: Base-Base interactions energy: -358.015 where: short stacking energy: -140.531 Base-Backbone interact. energy: -0.386 local terms energy: -154.958408 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -486.518436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.518436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.898986 (E_RNA) where: Base-Base interactions energy: -336.070 where: short stacking energy: -151.980 Base-Backbone interact. energy: -0.880 local terms energy: -149.949515 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -37.481 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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -490.180629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.180629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.850506 (E_RNA) where: Base-Base interactions energy: -331.441 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.088 local terms energy: -159.321351 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -38.362 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: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -468.829344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.829344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.653037 (E_RNA) where: Base-Base interactions energy: -316.112 where: short stacking energy: -149.840 Base-Backbone interact. energy: -0.245 local terms energy: -155.296756 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -469.748822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.748822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.973413 (E_RNA) where: Base-Base interactions energy: -315.501 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.004 local terms energy: -154.468430 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -436.700650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.700650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.827686 (E_RNA) where: Base-Base interactions energy: -291.689 where: short stacking energy: -118.183 Base-Backbone interact. energy: -1.322 local terms energy: -143.816608 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -402.130450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.130450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.474599 (E_RNA) where: Base-Base interactions energy: -272.832 where: short stacking energy: -119.037 Base-Backbone interact. energy: -0.410 local terms energy: -129.232517 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -398.084307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.084307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.473385 (E_RNA) where: Base-Base interactions energy: -283.705 where: short stacking energy: -109.387 Base-Backbone interact. energy: -1.520 local terms energy: -113.248722 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -26.720 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: 20 Temperature: 1.300000 Total energy: -408.085656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.085656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.369199 (E_RNA) where: Base-Base interactions energy: -274.888 where: short stacking energy: -108.523 Base-Backbone interact. energy: -0.304 local terms energy: -133.176608 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -26.155 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: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -331.914799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.914799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.060833 (E_RNA) where: Base-Base interactions energy: -221.212 where: short stacking energy: -86.328 Base-Backbone interact. energy: 9.021 local terms energy: -120.870733 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -512.029015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.029015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.530285 (E_RNA) where: Base-Base interactions energy: -350.340 where: short stacking energy: -141.795 Base-Backbone interact. energy: -0.548 local terms energy: -161.642018 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -42.075 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: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -506.907376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.907376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.341498 (E_RNA) where: Base-Base interactions energy: -345.384 where: short stacking energy: -146.826 Base-Backbone interact. energy: -0.446 local terms energy: -161.512211 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -463.602195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.602195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.121007 (E_RNA) where: Base-Base interactions energy: -307.043 where: short stacking energy: -150.403 Base-Backbone interact. energy: -1.251 local terms energy: -155.827302 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -461.905929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.905929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.162278 (E_RNA) where: Base-Base interactions energy: -315.852 where: short stacking energy: -134.567 Base-Backbone interact. energy: -0.375 local terms energy: -145.934887 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -39.676 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: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -450.744313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.744313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.548478 (E_RNA) where: Base-Base interactions energy: -303.551 where: short stacking energy: -142.976 Base-Backbone interact. energy: -1.056 local terms energy: -149.941554 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -420.990479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.990479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.711840 (E_RNA) where: Base-Base interactions energy: -288.390 where: short stacking energy: -128.759 Base-Backbone interact. energy: -0.453 local terms energy: -132.868434 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -33.758 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -419.490313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.490313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.919332 (E_RNA) where: Base-Base interactions energy: -281.920 where: short stacking energy: -118.935 Base-Backbone interact. energy: -0.262 local terms energy: -137.737579 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -397.426447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.426447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.998011 (E_RNA) where: Base-Base interactions energy: -290.451 where: short stacking energy: -116.895 Base-Backbone interact. energy: 1.986 local terms energy: -110.533825 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -23.120 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -408.665380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.665380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.842581 (E_RNA) where: Base-Base interactions energy: -283.865 where: short stacking energy: -117.732 Base-Backbone interact. energy: 1.005 local terms energy: -125.983254 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -32.744 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: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -349.448508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.448508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.580696 (E_RNA) where: Base-Base interactions energy: -246.839 where: short stacking energy: -103.343 Base-Backbone interact. energy: -0.523 local terms energy: -103.218864 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -19.596 Dist. restrs. and SS energy: 1.132 (S_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: 22 Temperature: 0.900000 Total energy: -513.784253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.784253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.101374 (E_RNA) where: Base-Base interactions energy: -348.175 where: short stacking energy: -152.480 Base-Backbone interact. energy: -0.921 local terms energy: -165.005123 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -520.772213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.772213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.003969 (E_RNA) where: Base-Base interactions energy: -351.527 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.280 local terms energy: -169.197588 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -45.848 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: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -468.779793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.779793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.911954 (E_RNA) where: Base-Base interactions energy: -307.646 where: short stacking energy: -141.429 Base-Backbone interact. energy: -0.139 local terms energy: -161.126721 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -42.793 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: 22 Temperature: 1.050000 Total energy: -455.862433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.862433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.204761 (E_RNA) where: Base-Base interactions energy: -309.830 where: short stacking energy: -143.694 Base-Backbone interact. energy: -1.072 local terms energy: -145.302677 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -41.380 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: 22 Temperature: 1.100000 Total energy: -437.370975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.370975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.657435 (E_RNA) where: Base-Base interactions energy: -298.350 where: short stacking energy: -129.809 Base-Backbone interact. energy: -0.180 local terms energy: -139.127126 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -34.248 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: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -421.995349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.995349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.587007 (E_RNA) where: Base-Base interactions energy: -283.985 where: short stacking energy: -119.961 Base-Backbone interact. energy: -0.212 local terms energy: -141.390508 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -409.349756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.349756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.135906 (E_RNA) where: Base-Base interactions energy: -277.675 where: short stacking energy: -126.241 Base-Backbone interact. energy: 0.698 local terms energy: -133.158552 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -419.596836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.596836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.664339 (E_RNA) where: Base-Base interactions energy: -283.886 where: short stacking energy: -119.441 Base-Backbone interact. energy: 1.144 local terms energy: -136.922566 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -34.558 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: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -400.529230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.529230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.839478 (E_RNA) where: Base-Base interactions energy: -273.338 where: short stacking energy: -118.513 Base-Backbone interact. energy: -0.059 local terms energy: -127.442575 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -361.646935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.646935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.569200 (E_RNA) where: Base-Base interactions energy: -239.244 where: short stacking energy: -104.804 Base-Backbone interact. energy: -0.340 local terms energy: -123.985262 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -515.472530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.472530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.728562 (E_RNA) where: Base-Base interactions energy: -354.800 where: short stacking energy: -148.063 Base-Backbone interact. energy: -1.133 local terms energy: -159.795425 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -486.337308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.337308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.777362 (E_RNA) where: Base-Base interactions energy: -325.979 where: short stacking energy: -155.690 Base-Backbone interact. energy: -0.012 local terms energy: -160.786685 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -464.769277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.769277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.967027 (E_RNA) where: Base-Base interactions energy: -321.329 where: short stacking energy: -147.689 Base-Backbone interact. energy: -1.971 local terms energy: -141.666758 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -465.344223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.344223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.679080 (E_RNA) where: Base-Base interactions energy: -320.270 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.195 local terms energy: -145.213471 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -435.179014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.179014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.716219 (E_RNA) where: Base-Base interactions energy: -295.342 where: short stacking energy: -123.936 Base-Backbone interact. energy: -0.232 local terms energy: -140.142007 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -428.515021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.515021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.284232 (E_RNA) where: Base-Base interactions energy: -302.483 where: short stacking energy: -136.266 Base-Backbone interact. energy: -0.442 local terms energy: -126.358780 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -35.966 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: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -431.771769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.771769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.944342 (E_RNA) where: Base-Base interactions energy: -285.811 where: short stacking energy: -129.449 Base-Backbone interact. energy: -0.040 local terms energy: -149.093596 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 3.173 (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: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -417.995223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.995223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.419910 (E_RNA) where: Base-Base interactions energy: -276.712 where: short stacking energy: -112.147 Base-Backbone interact. energy: -0.300 local terms energy: -141.407969 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -33.361 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: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -402.695384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.695384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.245351 (E_RNA) where: Base-Base interactions energy: -272.839 where: short stacking energy: -110.169 Base-Backbone interact. energy: -0.441 local terms energy: -129.966142 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -350.604176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.604176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.105537 (E_RNA) where: Base-Base interactions energy: -240.557 where: short stacking energy: -101.082 Base-Backbone interact. energy: -0.421 local terms energy: -110.127523 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -18.488 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: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -490.022436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.022436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.268038 (E_RNA) where: Base-Base interactions energy: -318.271 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.566 local terms energy: -171.431031 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -43.161 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: 10 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -508.602902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.602902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.638949 (E_RNA) where: Base-Base interactions energy: -358.624 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.243 local terms energy: -149.771390 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -39.075 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: 24 Temperature: 1.000000 Total energy: -477.887131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.887131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.197168 (E_RNA) where: Base-Base interactions energy: -336.879 where: short stacking energy: -150.673 Base-Backbone interact. energy: -0.049 local terms energy: -141.269374 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -452.222289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.222289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.488246 (E_RNA) where: Base-Base interactions energy: -317.173 where: short stacking energy: -127.812 Base-Backbone interact. energy: -1.029 local terms energy: -134.286343 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -435.164810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.164810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.164810 (E_RNA) where: Base-Base interactions energy: -304.779 where: short stacking energy: -119.530 Base-Backbone interact. energy: -0.231 local terms energy: -130.154674 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -30.968 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: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -438.034774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.034774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.203364 (E_RNA) where: Base-Base interactions energy: -309.910 where: short stacking energy: -114.884 Base-Backbone interact. energy: 0.836 local terms energy: -129.129308 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -26.910 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: 24 Temperature: 1.200000 Total energy: -433.488796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.488796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.575959 (E_RNA) where: Base-Base interactions energy: -288.762 where: short stacking energy: -114.906 Base-Backbone interact. energy: -0.054 local terms energy: -144.760762 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -28.285 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: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -409.456549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.456549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.510964 (E_RNA) where: Base-Base interactions energy: -274.260 where: short stacking energy: -123.303 Base-Backbone interact. energy: -0.888 local terms energy: -137.363042 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 3.054 (S_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: 24 Temperature: 1.300000 Total energy: -395.678136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.678136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.971791 (E_RNA) where: Base-Base interactions energy: -261.543 where: short stacking energy: -102.729 Base-Backbone interact. energy: -0.224 local terms energy: -134.205119 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -26.733 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: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -359.604196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.604196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.317548 (E_RNA) where: Base-Base interactions energy: -254.623 where: short stacking energy: -89.975 Base-Backbone interact. energy: -0.529 local terms energy: -105.165419 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -504.174156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.174156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.258641 (E_RNA) where: Base-Base interactions energy: -341.437 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.135 local terms energy: -162.686929 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -505.159848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.159848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.389102 (E_RNA) where: Base-Base interactions energy: -351.352 where: short stacking energy: -150.652 Base-Backbone interact. energy: -0.035 local terms energy: -154.002336 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -41.647 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: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -464.059030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.059030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.274748 (E_RNA) where: Base-Base interactions energy: -305.140 where: short stacking energy: -136.077 Base-Backbone interact. energy: -0.024 local terms energy: -159.110732 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -37.661 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: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -461.199008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.199008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.246777 (E_RNA) where: Base-Base interactions energy: -317.659 where: short stacking energy: -138.748 Base-Backbone interact. energy: -0.697 local terms energy: -142.890897 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -35.295 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: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -447.399541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.399541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.536904 (E_RNA) where: Base-Base interactions energy: -303.454 where: short stacking energy: -135.782 Base-Backbone interact. energy: -0.280 local terms energy: -143.802586 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -39.141 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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -428.280827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.280827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.450388 (E_RNA) where: Base-Base interactions energy: -301.660 where: short stacking energy: -126.564 Base-Backbone interact. energy: 0.441 local terms energy: -127.231259 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -417.070756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.070756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.212909 (E_RNA) where: Base-Base interactions energy: -284.409 where: short stacking energy: -116.548 Base-Backbone interact. energy: -0.365 local terms energy: -132.439209 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -30.886 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: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -414.433296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.433296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.536733 (E_RNA) where: Base-Base interactions energy: -281.878 where: short stacking energy: -122.358 Base-Backbone interact. energy: -0.155 local terms energy: -132.503407 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -392.127734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.127734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.427303 (E_RNA) where: Base-Base interactions energy: -255.581 where: short stacking energy: -115.199 Base-Backbone interact. energy: -1.065 local terms energy: -138.781404 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 3.300 (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: 25 Temperature: 1.350000 Total energy: -364.516009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.516009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.568371 (E_RNA) where: Base-Base interactions energy: -250.478 where: short stacking energy: -95.143 Base-Backbone interact. energy: -0.431 local terms energy: -113.658776 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -32.364 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: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -524.663748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.663748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.839144 (E_RNA) where: Base-Base interactions energy: -365.077 where: short stacking energy: -153.099 Base-Backbone interact. energy: 0.127 local terms energy: -159.889539 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -485.172107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.172107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.333539 (E_RNA) where: Base-Base interactions energy: -329.195 where: short stacking energy: -159.574 Base-Backbone interact. energy: -0.084 local terms energy: -156.054468 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -472.302383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.302383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.648228 (E_RNA) where: Base-Base interactions energy: -325.486 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.535 local terms energy: -146.628023 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -456.270597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.270597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.778292 (E_RNA) where: Base-Base interactions energy: -310.955 where: short stacking energy: -132.354 Base-Backbone interact. energy: -0.224 local terms energy: -145.599975 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -437.956281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.956281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.265892 (E_RNA) where: Base-Base interactions energy: -288.521 where: short stacking energy: -137.362 Base-Backbone interact. energy: 0.249 local terms energy: -149.994293 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -35.074 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: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -433.425647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.425647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.634603 (E_RNA) where: Base-Base interactions energy: -307.369 where: short stacking energy: -134.156 Base-Backbone interact. energy: 0.399 local terms energy: -126.664280 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -31.143 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: 26 Temperature: 1.200000 Total energy: -412.694880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.694880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.215637 (E_RNA) where: Base-Base interactions energy: -280.565 where: short stacking energy: -120.707 Base-Backbone interact. energy: -0.510 local terms energy: -132.140617 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -37.300 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: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -405.911548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.911548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.736075 (E_RNA) where: Base-Base interactions energy: -265.490 where: short stacking energy: -115.745 Base-Backbone interact. energy: -0.113 local terms energy: -141.133226 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -412.620482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.620482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.578641 (E_RNA) where: Base-Base interactions energy: -277.323 where: short stacking energy: -134.526 Base-Backbone interact. energy: -0.114 local terms energy: -139.141337 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -370.242468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.242468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.087391 (E_RNA) where: Base-Base interactions energy: -266.469 where: short stacking energy: -113.557 Base-Backbone interact. energy: -0.357 local terms energy: -104.261151 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -518.720810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.720810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.329306 (E_RNA) where: Base-Base interactions energy: -364.436 where: short stacking energy: -150.415 Base-Backbone interact. energy: -1.084 local terms energy: -153.809771 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -41.789 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: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -492.040518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.040518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.250934 (E_RNA) where: Base-Base interactions energy: -334.137 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.026 local terms energy: -158.087734 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -479.424483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.424483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.748429 (E_RNA) where: Base-Base interactions energy: -334.189 where: short stacking energy: -143.652 Base-Backbone interact. energy: -1.211 local terms energy: -144.348071 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -444.944321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.944321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.994582 (E_RNA) where: Base-Base interactions energy: -299.682 where: short stacking energy: -138.122 Base-Backbone interact. energy: -0.085 local terms energy: -145.227568 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -37.361 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: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -426.010575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.010575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.166627 (E_RNA) where: Base-Base interactions energy: -288.300 where: short stacking energy: -121.819 Base-Backbone interact. energy: -0.094 local terms energy: -137.772517 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -33.015 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: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -415.798047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.798047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.060939 (E_RNA) where: Base-Base interactions energy: -283.485 where: short stacking energy: -121.282 Base-Backbone interact. energy: 0.656 local terms energy: -133.232152 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -32.120 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: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -426.886037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.886037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.208543 (E_RNA) where: Base-Base interactions energy: -286.124 where: short stacking energy: -127.919 Base-Backbone interact. energy: -0.758 local terms energy: -140.326079 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -32.407 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: 27 Temperature: 1.250000 Total energy: -406.164525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.164525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.647578 (E_RNA) where: Base-Base interactions energy: -271.168 where: short stacking energy: -117.861 Base-Backbone interact. energy: -1.430 local terms energy: -138.049259 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 4.483 (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: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -400.516207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.516207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.158940 (E_RNA) where: Base-Base interactions energy: -262.724 where: short stacking energy: -116.336 Base-Backbone interact. energy: -0.277 local terms energy: -138.158239 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -31.449 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: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -379.349014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.349014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.338061 (E_RNA) where: Base-Base interactions energy: -267.101 where: short stacking energy: -108.503 Base-Backbone interact. energy: 0.885 local terms energy: -117.122182 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -495.369220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.369220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.784217 (E_RNA) where: Base-Base interactions energy: -336.564 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.409 local terms energy: -158.811534 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -496.262961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.262961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.669427 (E_RNA) where: Base-Base interactions energy: -345.125 where: short stacking energy: -154.588 Base-Backbone interact. energy: -1.115 local terms energy: -150.429636 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -37.266 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: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -463.410283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.410283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.563852 (E_RNA) where: Base-Base interactions energy: -313.805 where: short stacking energy: -140.160 Base-Backbone interact. energy: 0.176 local terms energy: -149.934930 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -40.831 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: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -461.685393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.685393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.861385 (E_RNA) where: Base-Base interactions energy: -314.797 where: short stacking energy: -136.647 Base-Backbone interact. energy: -0.035 local terms energy: -147.029234 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -435.301132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.301132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.668667 (E_RNA) where: Base-Base interactions energy: -309.473 where: short stacking energy: -133.971 Base-Backbone interact. energy: -0.277 local terms energy: -125.918160 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -32.700 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -435.046919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.046919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.196335 (E_RNA) where: Base-Base interactions energy: -299.565 where: short stacking energy: -133.101 Base-Backbone interact. energy: -0.115 local terms energy: -135.516280 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -403.371655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.371655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.062970 (E_RNA) where: Base-Base interactions energy: -273.837 where: short stacking energy: -111.992 Base-Backbone interact. energy: -1.756 local terms energy: -131.469578 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -418.301277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.301277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.067783 (E_RNA) where: Base-Base interactions energy: -275.347 where: short stacking energy: -119.740 Base-Backbone interact. energy: 1.198 local terms energy: -144.919369 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -396.076628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.076628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.232355 (E_RNA) where: Base-Base interactions energy: -271.917 where: short stacking energy: -119.280 Base-Backbone interact. energy: -0.266 local terms energy: -124.048948 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -31.415 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -375.429522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.429522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.066997 (E_RNA) where: Base-Base interactions energy: -257.831 where: short stacking energy: -106.635 Base-Backbone interact. energy: -0.467 local terms energy: -117.768516 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -495.397065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.397065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.483556 (E_RNA) where: Base-Base interactions energy: -335.417 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.177 local terms energy: -159.889829 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -510.916041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.916041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.327453 (E_RNA) where: Base-Base interactions energy: -345.068 where: short stacking energy: -149.532 Base-Backbone interact. energy: -0.846 local terms energy: -165.413610 where: bonds (distance) C4'-P energy: -32.399 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -45.841 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: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -465.702212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.702212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.216087 (E_RNA) where: Base-Base interactions energy: -313.208 where: short stacking energy: -137.778 Base-Backbone interact. energy: -0.707 local terms energy: -152.301765 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -33.239 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: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -464.738523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.738523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.865954 (E_RNA) where: Base-Base interactions energy: -315.429 where: short stacking energy: -151.775 Base-Backbone interact. energy: 1.095 local terms energy: -150.531782 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -37.311 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: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -428.402244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.402244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.802426 (E_RNA) where: Base-Base interactions energy: -287.770 where: short stacking energy: -123.698 Base-Backbone interact. energy: -0.563 local terms energy: -140.469649 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -436.125646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.125646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.896327 (E_RNA) where: Base-Base interactions energy: -282.507 where: short stacking energy: -133.973 Base-Backbone interact. energy: -0.013 local terms energy: -154.376558 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -40.959 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: 7, replica: 8 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -421.398031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.398031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.599577 (E_RNA) where: Base-Base interactions energy: -282.272 where: short stacking energy: -117.526 Base-Backbone interact. energy: -0.393 local terms energy: -138.934036 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -30.515 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: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -397.117582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.117582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.579825 (E_RNA) where: Base-Base interactions energy: -262.821 where: short stacking energy: -106.137 Base-Backbone interact. energy: 0.683 local terms energy: -135.441922 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -403.703197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.703197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.938029 (E_RNA) where: Base-Base interactions energy: -282.489 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.703 local terms energy: -120.745287 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -30.180 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: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -388.774629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.774629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.405471 (E_RNA) where: Base-Base interactions energy: -273.811 where: short stacking energy: -112.043 Base-Backbone interact. energy: 0.551 local terms energy: -116.146339 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -520.882147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.882147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.026218 (E_RNA) where: Base-Base interactions energy: -363.039 where: short stacking energy: -152.417 Base-Backbone interact. energy: -1.127 local terms energy: -156.860164 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -43.883 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: 30 Temperature: 0.950000 Total energy: -485.634181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.634181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.850901 (E_RNA) where: Base-Base interactions energy: -325.760 where: short stacking energy: -151.681 Base-Backbone interact. energy: -0.020 local terms energy: -160.071548 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -466.569160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.569160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.786000 (E_RNA) where: Base-Base interactions energy: -313.244 where: short stacking energy: -140.766 Base-Backbone interact. energy: -0.092 local terms energy: -153.450568 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -466.990875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.990875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.175881 (E_RNA) where: Base-Base interactions energy: -311.494 where: short stacking energy: -148.656 Base-Backbone interact. energy: -0.162 local terms energy: -155.520177 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -39.777 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: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -446.147919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.147919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.649997 (E_RNA) where: Base-Base interactions energy: -298.552 where: short stacking energy: -140.152 Base-Backbone interact. energy: -0.030 local terms energy: -148.068157 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -425.066347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.066347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.253907 (E_RNA) where: Base-Base interactions energy: -295.954 where: short stacking energy: -130.791 Base-Backbone interact. energy: -0.299 local terms energy: -129.001570 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -36.621 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: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -430.019308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.019308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.277278 (E_RNA) where: Base-Base interactions energy: -301.909 where: short stacking energy: -139.148 Base-Backbone interact. energy: -0.124 local terms energy: -128.244929 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -406.702583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.702583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.180251 (E_RNA) where: Base-Base interactions energy: -280.966 where: short stacking energy: -122.743 Base-Backbone interact. energy: -0.023 local terms energy: -126.191446 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -31.168 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: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -402.393349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.393349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.223831 (E_RNA) where: Base-Base interactions energy: -273.077 where: short stacking energy: -118.626 Base-Backbone interact. energy: -0.168 local terms energy: -129.978184 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -30.559 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: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -387.536126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.536126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.420504 (E_RNA) where: Base-Base interactions energy: -270.645 where: short stacking energy: -110.805 Base-Backbone interact. energy: -0.723 local terms energy: -117.052592 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -519.043974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.043974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.150916 (E_RNA) where: Base-Base interactions energy: -362.085 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.840 local terms energy: -156.225131 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -39.132 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: 31 Temperature: 0.950000 Total energy: -483.302336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.302336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.828709 (E_RNA) where: Base-Base interactions energy: -330.006 where: short stacking energy: -151.413 Base-Backbone interact. energy: -0.053 local terms energy: -153.769528 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -457.882690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.882690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.051449 (E_RNA) where: Base-Base interactions energy: -308.638 where: short stacking energy: -136.402 Base-Backbone interact. energy: -0.122 local terms energy: -149.291582 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -473.773736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.773736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.218785 (E_RNA) where: Base-Base interactions energy: -321.669 where: short stacking energy: -142.169 Base-Backbone interact. energy: 0.903 local terms energy: -153.453079 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -457.423188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.423188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.640028 (E_RNA) where: Base-Base interactions energy: -312.363 where: short stacking energy: -146.316 Base-Backbone interact. energy: -0.150 local terms energy: -145.127068 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -37.551 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: 31 Temperature: 1.150000 Total energy: -412.616887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.616887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.708239 (E_RNA) where: Base-Base interactions energy: -284.881 where: short stacking energy: -122.580 Base-Backbone interact. energy: 0.244 local terms energy: -129.071877 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -25.553 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: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -428.454028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.454028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.778315 (E_RNA) where: Base-Base interactions energy: -286.460 where: short stacking energy: -119.946 Base-Backbone interact. energy: -0.147 local terms energy: -142.171389 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -413.690305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.690305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.926082 (E_RNA) where: Base-Base interactions energy: -277.418 where: short stacking energy: -121.438 Base-Backbone interact. energy: -0.586 local terms energy: -135.922102 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -389.610860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.610860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.929199 (E_RNA) where: Base-Base interactions energy: -262.786 where: short stacking energy: -113.725 Base-Backbone interact. energy: -0.611 local terms energy: -126.531792 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -32.079 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: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -383.011060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.011060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.399870 (E_RNA) where: Base-Base interactions energy: -264.390 where: short stacking energy: -104.316 Base-Backbone interact. energy: -0.148 local terms energy: -118.861984 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -26.112 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: 32 Temperature: 0.900000 Total energy: -513.597777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.597777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.671604 (E_RNA) where: Base-Base interactions energy: -349.109 where: short stacking energy: -139.092 Base-Backbone interact. energy: -0.472 local terms energy: -164.090598 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -470.893609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.893609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.949909 (E_RNA) where: Base-Base interactions energy: -316.847 where: short stacking energy: -139.168 Base-Backbone interact. energy: -0.751 local terms energy: -153.352557 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -39.681 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: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -475.104134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.104134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.444841 (E_RNA) where: Base-Base interactions energy: -321.762 where: short stacking energy: -145.237 Base-Backbone interact. energy: -0.443 local terms energy: -153.240103 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -36.029 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -455.539494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.539494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.758943 (E_RNA) where: Base-Base interactions energy: -312.940 where: short stacking energy: -145.709 Base-Backbone interact. energy: -0.036 local terms energy: -142.783249 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -38.461 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: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -450.927107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.927107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.502920 (E_RNA) where: Base-Base interactions energy: -307.263 where: short stacking energy: -140.501 Base-Backbone interact. energy: -0.236 local terms energy: -144.003668 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -442.563129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.563129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.976999 (E_RNA) where: Base-Base interactions energy: -316.139 where: short stacking energy: -135.616 Base-Backbone interact. energy: -0.293 local terms energy: -126.544225 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -424.572633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.572633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.697049 (E_RNA) where: Base-Base interactions energy: -282.630 where: short stacking energy: -126.070 Base-Backbone interact. energy: -0.133 local terms energy: -141.934242 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -36.395 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: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -410.836214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.836214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.140053 (E_RNA) where: Base-Base interactions energy: -282.527 where: short stacking energy: -121.456 Base-Backbone interact. energy: -0.227 local terms energy: -128.386220 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -36.432 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: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -386.994309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.994309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.844455 (E_RNA) where: Base-Base interactions energy: -267.637 where: short stacking energy: -115.926 Base-Backbone interact. energy: -0.463 local terms energy: -122.743811 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -393.048943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.048943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.787216 (E_RNA) where: Base-Base interactions energy: -267.359 where: short stacking energy: -110.777 Base-Backbone interact. energy: 1.517 local terms energy: -127.944613 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -511.827459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.827459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.978467 (E_RNA) where: Base-Base interactions energy: -359.303 where: short stacking energy: -149.568 Base-Backbone interact. energy: -1.137 local terms energy: -151.538427 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -41.881 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: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -480.788704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.788704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.922889 (E_RNA) where: Base-Base interactions energy: -328.964 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.063 local terms energy: -151.895146 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -47.574 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: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -455.785974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.785974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.934670 (E_RNA) where: Base-Base interactions energy: -313.183 where: short stacking energy: -143.537 Base-Backbone interact. energy: -0.925 local terms energy: -141.826605 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -36.314 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: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -464.225015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.225015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.432284 (E_RNA) where: Base-Base interactions energy: -311.988 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.542 local terms energy: -151.901903 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -43.844 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: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -443.591064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.591064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.906824 (E_RNA) where: Base-Base interactions energy: -301.099 where: short stacking energy: -126.112 Base-Backbone interact. energy: -0.189 local terms energy: -142.619504 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -440.061203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.061203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.440867 (E_RNA) where: Base-Base interactions energy: -291.552 where: short stacking energy: -133.149 Base-Backbone interact. energy: -0.164 local terms energy: -148.725200 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -33.458 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: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -426.329599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.329599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.752367 (E_RNA) where: Base-Base interactions energy: -291.470 where: short stacking energy: -115.993 Base-Backbone interact. energy: -0.115 local terms energy: -135.166454 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -26.879 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: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -431.366625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.366625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.476329 (E_RNA) where: Base-Base interactions energy: -292.670 where: short stacking energy: -132.235 Base-Backbone interact. energy: -0.112 local terms energy: -138.694680 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -39.291 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: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -381.601003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.601003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.729805 (E_RNA) where: Base-Base interactions energy: -267.676 where: short stacking energy: -114.823 Base-Backbone interact. energy: -0.024 local terms energy: -115.030324 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -386.261409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.261409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.367862 (E_RNA) where: Base-Base interactions energy: -273.863 where: short stacking energy: -107.383 Base-Backbone interact. energy: 0.499 local terms energy: -113.003916 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -28.003 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: 34 Temperature: 0.900000 Total energy: -514.635222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.635222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.986421 (E_RNA) where: Base-Base interactions energy: -357.895 where: short stacking energy: -153.433 Base-Backbone interact. energy: 0.999 local terms energy: -158.091109 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -489.433362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.433362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.771046 (E_RNA) where: Base-Base interactions energy: -331.037 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.174 local terms energy: -158.560228 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -474.758966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.758966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.027979 (E_RNA) where: Base-Base interactions energy: -310.851 where: short stacking energy: -143.776 Base-Backbone interact. energy: 0.431 local terms energy: -164.607713 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -44.409 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: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -452.973187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.973187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.322971 (E_RNA) where: Base-Base interactions energy: -302.881 where: short stacking energy: -132.640 Base-Backbone interact. energy: -0.235 local terms energy: -150.206944 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -446.934816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.934816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.086531 (E_RNA) where: Base-Base interactions energy: -302.812 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.462 local terms energy: -143.812100 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -440.861312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.861312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.380794 (E_RNA) where: Base-Base interactions energy: -296.527 where: short stacking energy: -120.379 Base-Backbone interact. energy: -0.410 local terms energy: -144.444052 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -418.922033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.922033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.298608 (E_RNA) where: Base-Base interactions energy: -282.909 where: short stacking energy: -108.006 Base-Backbone interact. energy: -0.281 local terms energy: -136.109141 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -30.312 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: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -408.568689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.568689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.906750 (E_RNA) where: Base-Base interactions energy: -290.960 where: short stacking energy: -126.918 Base-Backbone interact. energy: -0.608 local terms energy: -117.338596 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -35.726 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: 34 Temperature: 1.300000 Total energy: -401.902709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.902709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.590880 (E_RNA) where: Base-Base interactions energy: -267.240 where: short stacking energy: -121.108 Base-Backbone interact. energy: -0.673 local terms energy: -135.678054 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -392.609645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.609645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.918094 (E_RNA) where: Base-Base interactions energy: -280.328 where: short stacking energy: -123.677 Base-Backbone interact. energy: -0.225 local terms energy: -112.365494 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -521.562652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.562652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.672162 (E_RNA) where: Base-Base interactions energy: -357.677 where: short stacking energy: -158.029 Base-Backbone interact. energy: -0.469 local terms energy: -163.525590 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -495.836333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.836333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.997007 (E_RNA) where: Base-Base interactions energy: -329.127 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.503 local terms energy: -166.367271 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.538 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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -478.330372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.330372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.535600 (E_RNA) where: Base-Base interactions energy: -313.953 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.084 local terms energy: -164.498725 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -452.149718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.149718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.251289 (E_RNA) where: Base-Base interactions energy: -304.880 where: short stacking energy: -142.809 Base-Backbone interact. energy: -0.465 local terms energy: -146.906857 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -37.057 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -442.737922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.737922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.245376 (E_RNA) where: Base-Base interactions energy: -287.643 where: short stacking energy: -120.256 Base-Backbone interact. energy: -1.063 local terms energy: -154.539530 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -443.894014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.894014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.179412 (E_RNA) where: Base-Base interactions energy: -304.845 where: short stacking energy: -131.472 Base-Backbone interact. energy: -0.170 local terms energy: -139.163767 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -411.438188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.438188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.541582 (E_RNA) where: Base-Base interactions energy: -283.921 where: short stacking energy: -113.342 Base-Backbone interact. energy: -0.059 local terms energy: -127.561605 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -418.490514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.490514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.852574 (E_RNA) where: Base-Base interactions energy: -289.587 where: short stacking energy: -124.922 Base-Backbone interact. energy: -0.097 local terms energy: -129.168276 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -41.821 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: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -400.359171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.359171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.664371 (E_RNA) where: Base-Base interactions energy: -261.043 where: short stacking energy: -111.823 Base-Backbone interact. energy: -0.218 local terms energy: -139.403832 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -28.436 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: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -391.717931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.717931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.220189 (E_RNA) where: Base-Base interactions energy: -259.374 where: short stacking energy: -108.367 Base-Backbone interact. energy: -0.803 local terms energy: -132.043865 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -512.626013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.626013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.833043 (E_RNA) where: Base-Base interactions energy: -346.966 where: short stacking energy: -142.795 Base-Backbone interact. energy: -0.256 local terms energy: -165.611943 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -485.283158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.283158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.348702 (E_RNA) where: Base-Base interactions energy: -331.217 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.403 local terms energy: -153.728656 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -44.132 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: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -467.555513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.555513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.802222 (E_RNA) where: Base-Base interactions energy: -307.349 where: short stacking energy: -140.481 Base-Backbone interact. energy: -0.524 local terms energy: -159.929039 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -457.225438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.225438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.593096 (E_RNA) where: Base-Base interactions energy: -304.435 where: short stacking energy: -141.263 Base-Backbone interact. energy: -0.093 local terms energy: -153.065253 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -424.131635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.131635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.397365 (E_RNA) where: Base-Base interactions energy: -287.409 where: short stacking energy: -118.593 Base-Backbone interact. energy: -0.445 local terms energy: -136.543299 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -30.434 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: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -437.016864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.016864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.263343 (E_RNA) where: Base-Base interactions energy: -298.817 where: short stacking energy: -123.185 Base-Backbone interact. energy: 0.276 local terms energy: -138.722673 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -37.428 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: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -436.768799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.768799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.832703 (E_RNA) where: Base-Base interactions energy: -294.969 where: short stacking energy: -127.331 Base-Backbone interact. energy: 0.312 local terms energy: -142.174897 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -38.235 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: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -399.168217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.168217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.265236 (E_RNA) where: Base-Base interactions energy: -285.052 where: short stacking energy: -126.422 Base-Backbone interact. energy: -0.253 local terms energy: -113.960319 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -26.443 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: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -393.803455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.803455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.996727 (E_RNA) where: Base-Base interactions energy: -266.686 where: short stacking energy: -117.255 Base-Backbone interact. energy: 0.867 local terms energy: -128.177697 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -26.604 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: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -392.949093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.949093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.641563 (E_RNA) where: Base-Base interactions energy: -279.504 where: short stacking energy: -117.283 Base-Backbone interact. energy: -0.698 local terms energy: -113.439552 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -510.361530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.361530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.523725 (E_RNA) where: Base-Base interactions energy: -347.083 where: short stacking energy: -143.623 Base-Backbone interact. energy: -1.198 local terms energy: -162.242922 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -467.771483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.771483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.975151 (E_RNA) where: Base-Base interactions energy: -314.189 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.164 local terms energy: -153.622235 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -43.058 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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -484.094008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.094008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.212871 (E_RNA) where: Base-Base interactions energy: -331.914 where: short stacking energy: -154.237 Base-Backbone interact. energy: -0.092 local terms energy: -152.206858 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -430.373447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.373447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.405450 (E_RNA) where: Base-Base interactions energy: -299.318 where: short stacking energy: -130.093 Base-Backbone interact. energy: 0.084 local terms energy: -131.171647 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -36.441 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: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -442.285415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.285415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.549041 (E_RNA) where: Base-Base interactions energy: -301.423 where: short stacking energy: -141.684 Base-Backbone interact. energy: -0.094 local terms energy: -141.031595 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -35.897 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: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -423.641532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.641532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.955054 (E_RNA) where: Base-Base interactions energy: -297.157 where: short stacking energy: -130.008 Base-Backbone interact. energy: 2.422 local terms energy: -130.219471 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -433.331740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.331740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.176910 (E_RNA) where: Base-Base interactions energy: -295.842 where: short stacking energy: -120.337 Base-Backbone interact. energy: -1.107 local terms energy: -137.227668 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -401.364144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.364144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.762747 (E_RNA) where: Base-Base interactions energy: -266.983 where: short stacking energy: -112.208 Base-Backbone interact. energy: 0.283 local terms energy: -135.062205 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -382.994128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.994128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.358387 (E_RNA) where: Base-Base interactions energy: -275.737 where: short stacking energy: -117.019 Base-Backbone interact. energy: 0.769 local terms energy: -108.390243 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -394.500947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.500947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.023004 (E_RNA) where: Base-Base interactions energy: -274.245 where: short stacking energy: -120.576 Base-Backbone interact. energy: -0.204 local terms energy: -120.573580 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -26.020 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: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -509.561094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.561094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.146645 (E_RNA) where: Base-Base interactions energy: -349.514 where: short stacking energy: -150.465 Base-Backbone interact. energy: -0.681 local terms energy: -159.951628 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -38.368 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: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -471.301168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.301168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.415023 (E_RNA) where: Base-Base interactions energy: -315.165 where: short stacking energy: -140.730 Base-Backbone interact. energy: -0.271 local terms energy: -155.979839 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -36.450 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -37.783 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: 38 Temperature: 1.000000 Total energy: -468.394019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.394019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.907436 (E_RNA) where: Base-Base interactions energy: -312.860 where: short stacking energy: -136.495 Base-Backbone interact. energy: -0.334 local terms energy: -155.712600 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -440.691924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.691924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.766579 (E_RNA) where: Base-Base interactions energy: -297.613 where: short stacking energy: -125.230 Base-Backbone interact. energy: -0.574 local terms energy: -142.579213 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -35.317 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: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -434.721276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.721276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.955653 (E_RNA) where: Base-Base interactions energy: -299.999 where: short stacking energy: -128.126 Base-Backbone interact. energy: -0.170 local terms energy: -134.786518 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -436.906336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.906336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.028657 (E_RNA) where: Base-Base interactions energy: -299.363 where: short stacking energy: -136.411 Base-Backbone interact. energy: -0.184 local terms energy: -137.482047 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -436.449699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.449699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.078024 (E_RNA) where: Base-Base interactions energy: -290.126 where: short stacking energy: -132.921 Base-Backbone interact. energy: -0.028 local terms energy: -146.924449 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -40.171 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: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -420.612080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.612080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.759453 (E_RNA) where: Base-Base interactions energy: -276.899 where: short stacking energy: -124.061 Base-Backbone interact. energy: -0.497 local terms energy: -143.363421 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -40.376 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: 38 Temperature: 1.300000 Total energy: -387.458644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.458644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.856837 (E_RNA) where: Base-Base interactions energy: -279.338 where: short stacking energy: -116.344 Base-Backbone interact. energy: 0.183 local terms energy: -108.701932 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -29.545 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: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -387.149638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.149638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.675418 (E_RNA) where: Base-Base interactions energy: -268.805 where: short stacking energy: -102.855 Base-Backbone interact. energy: -1.584 local terms energy: -117.286329 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -24.704 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: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -509.836233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.836233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.052150 (E_RNA) where: Base-Base interactions energy: -340.072 where: short stacking energy: -144.339 Base-Backbone interact. energy: 0.117 local terms energy: -170.096688 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -464.546412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.546412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.073353 (E_RNA) where: Base-Base interactions energy: -317.513 where: short stacking energy: -142.549 Base-Backbone interact. energy: 1.465 local terms energy: -149.025443 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -457.726792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.726792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.536398 (E_RNA) where: Base-Base interactions energy: -311.069 where: short stacking energy: -138.134 Base-Backbone interact. energy: -0.119 local terms energy: -149.348333 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -34.756 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: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -448.967708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.967708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.045102 (E_RNA) where: Base-Base interactions energy: -305.061 where: short stacking energy: -143.368 Base-Backbone interact. energy: -0.312 local terms energy: -144.671937 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -434.860395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.860395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.476490 (E_RNA) where: Base-Base interactions energy: -284.476 where: short stacking energy: -124.774 Base-Backbone interact. energy: -0.077 local terms energy: -150.923662 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -435.694221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.694221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.138540 (E_RNA) where: Base-Base interactions energy: -301.713 where: short stacking energy: -128.973 Base-Backbone interact. energy: -0.065 local terms energy: -134.360291 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -32.460 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: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -437.495676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.495676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.152280 (E_RNA) where: Base-Base interactions energy: -301.818 where: short stacking energy: -133.365 Base-Backbone interact. energy: -1.748 local terms energy: -134.586240 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -405.075861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.075861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.454359 (E_RNA) where: Base-Base interactions energy: -281.790 where: short stacking energy: -117.680 Base-Backbone interact. energy: -0.088 local terms energy: -123.576286 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -31.826 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: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -424.123970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.123970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.580269 (E_RNA) where: Base-Base interactions energy: -292.298 where: short stacking energy: -121.679 Base-Backbone interact. energy: 0.436 local terms energy: -132.718007 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -36.757 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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -386.985438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.985438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.124842 (E_RNA) where: Base-Base interactions energy: -263.738 where: short stacking energy: -113.257 Base-Backbone interact. energy: 0.158 local terms energy: -123.544880 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -30.455 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: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -511.360036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.360036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.511674 (E_RNA) where: Base-Base interactions energy: -354.669 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.879 local terms energy: -155.963163 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -38.095 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: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -479.317768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.317768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.638662 (E_RNA) where: Base-Base interactions energy: -318.275 where: short stacking energy: -142.626 Base-Backbone interact. energy: -0.148 local terms energy: -161.215009 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -471.646429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.646429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.654691 (E_RNA) where: Base-Base interactions energy: -322.997 where: short stacking energy: -136.067 Base-Backbone interact. energy: -0.455 local terms energy: -148.202185 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -33.394 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: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -464.644086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.644086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.229120 (E_RNA) where: Base-Base interactions energy: -305.328 where: short stacking energy: -135.215 Base-Backbone interact. energy: -0.118 local terms energy: -159.782959 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -448.680018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.680018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.814955 (E_RNA) where: Base-Base interactions energy: -308.786 where: short stacking energy: -136.403 Base-Backbone interact. energy: -0.074 local terms energy: -139.954721 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -36.228 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: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -423.789229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.789229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.023528 (E_RNA) where: Base-Base interactions energy: -288.319 where: short stacking energy: -124.742 Base-Backbone interact. energy: -0.615 local terms energy: -135.089543 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -426.716308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.716308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.983495 (E_RNA) where: Base-Base interactions energy: -304.511 where: short stacking energy: -127.419 Base-Backbone interact. energy: -0.117 local terms energy: -122.355750 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -33.014 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: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -394.492856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.492856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.816738 (E_RNA) where: Base-Base interactions energy: -265.849 where: short stacking energy: -104.190 Base-Backbone interact. energy: -0.043 local terms energy: -128.925405 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -410.973826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.973826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.651343 (E_RNA) where: Base-Base interactions energy: -282.773 where: short stacking energy: -115.018 Base-Backbone interact. energy: -0.830 local terms energy: -128.047684 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -31.435 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -389.793770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.793770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.131666 (E_RNA) where: Base-Base interactions energy: -252.670 where: short stacking energy: -114.286 Base-Backbone interact. energy: -0.023 local terms energy: -137.438355 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -31.917 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: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -499.511947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.511947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.548001 (E_RNA) where: Base-Base interactions energy: -355.621 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.757 local terms energy: -143.170466 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -37.064 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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -482.796317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.796317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.803308 (E_RNA) where: Base-Base interactions energy: -319.244 where: short stacking energy: -147.845 Base-Backbone interact. energy: -0.459 local terms energy: -163.100031 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -48.223 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: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -454.865774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.865774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.986519 (E_RNA) where: Base-Base interactions energy: -304.560 where: short stacking energy: -135.795 Base-Backbone interact. energy: -0.234 local terms energy: -150.192616 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -37.355 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: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -475.814819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.814819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.284665 (E_RNA) where: Base-Base interactions energy: -323.507 where: short stacking energy: -146.534 Base-Backbone interact. energy: -0.640 local terms energy: -152.138540 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -44.100 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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -450.029926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.029926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.290835 (E_RNA) where: Base-Base interactions energy: -299.617 where: short stacking energy: -133.936 Base-Backbone interact. energy: -0.101 local terms energy: -150.572695 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -438.564804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.564804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.275428 (E_RNA) where: Base-Base interactions energy: -296.995 where: short stacking energy: -130.871 Base-Backbone interact. energy: -0.135 local terms energy: -142.145650 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -31.339 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: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -424.859105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.859105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.953791 (E_RNA) where: Base-Base interactions energy: -284.811 where: short stacking energy: -116.279 Base-Backbone interact. energy: -0.316 local terms energy: -139.826800 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -34.416 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: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -414.919382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.919382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.188790 (E_RNA) where: Base-Base interactions energy: -282.567 where: short stacking energy: -118.475 Base-Backbone interact. energy: -0.206 local terms energy: -132.416305 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -31.979 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: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -400.478840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.478840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.902402 (E_RNA) where: Base-Base interactions energy: -272.648 where: short stacking energy: -109.261 Base-Backbone interact. energy: 0.568 local terms energy: -128.822212 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -28.626 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: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -417.158944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.158944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.847441 (E_RNA) where: Base-Base interactions energy: -287.518 where: short stacking energy: -124.565 Base-Backbone interact. energy: -0.326 local terms energy: -130.003383 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -491.850511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.850511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.908997 (E_RNA) where: Base-Base interactions energy: -332.869 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.497 local terms energy: -158.543443 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -502.111989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.111989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.512215 (E_RNA) where: Base-Base interactions energy: -348.357 where: short stacking energy: -146.895 Base-Backbone interact. energy: -0.470 local terms energy: -153.685732 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -471.367470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.367470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.762411 (E_RNA) where: Base-Base interactions energy: -320.223 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.009 local terms energy: -151.530231 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -439.815151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.815151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.918290 (E_RNA) where: Base-Base interactions energy: -304.632 where: short stacking energy: -134.775 Base-Backbone interact. energy: -0.106 local terms energy: -135.180441 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -447.409862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.409862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.597621 (E_RNA) where: Base-Base interactions energy: -313.890 where: short stacking energy: -131.333 Base-Backbone interact. energy: -0.428 local terms energy: -133.279389 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -40.325 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: 42 Temperature: 1.150000 Total energy: -442.507988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.507988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.735333 (E_RNA) where: Base-Base interactions energy: -294.986 where: short stacking energy: -127.658 Base-Backbone interact. energy: -0.016 local terms energy: -147.733555 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -38.857 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: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -425.118388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.118388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.411735 (E_RNA) where: Base-Base interactions energy: -274.957 where: short stacking energy: -117.080 Base-Backbone interact. energy: -0.272 local terms energy: -150.182233 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -38.171 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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -424.645896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.645896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.043598 (E_RNA) where: Base-Base interactions energy: -294.960 where: short stacking energy: -131.847 Base-Backbone interact. energy: -0.754 local terms energy: -129.330256 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -403.593430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.593430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.639991 (E_RNA) where: Base-Base interactions energy: -282.240 where: short stacking energy: -120.092 Base-Backbone interact. energy: -0.267 local terms energy: -122.133501 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -30.350 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -393.871661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.871661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.257073 (E_RNA) where: Base-Base interactions energy: -269.561 where: short stacking energy: -117.654 Base-Backbone interact. energy: -0.261 local terms energy: -124.434990 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -479.986609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.986609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.419254 (E_RNA) where: Base-Base interactions energy: -311.315 where: short stacking energy: -146.195 Base-Backbone interact. energy: -0.012 local terms energy: -169.091800 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -507.645988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.645988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.771193 (E_RNA) where: Base-Base interactions energy: -344.351 where: short stacking energy: -143.746 Base-Backbone interact. energy: -0.379 local terms energy: -163.041183 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -483.541083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.541083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.733554 (E_RNA) where: Base-Base interactions energy: -317.582 where: short stacking energy: -142.114 Base-Backbone interact. energy: -0.135 local terms energy: -166.016928 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -455.155563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.155563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.355345 (E_RNA) where: Base-Base interactions energy: -313.945 where: short stacking energy: -147.721 Base-Backbone interact. energy: -0.014 local terms energy: -141.397020 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -42.853 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: 43 Temperature: 1.100000 Total energy: -451.080094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.080094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.167515 (E_RNA) where: Base-Base interactions energy: -302.158 where: short stacking energy: -126.941 Base-Backbone interact. energy: -0.118 local terms energy: -148.890921 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -37.502 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: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -455.135738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.135738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.585441 (E_RNA) where: Base-Base interactions energy: -302.276 where: short stacking energy: -138.892 Base-Backbone interact. energy: 1.174 local terms energy: -154.483850 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -43.851 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: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -420.033947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.033947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.846205 (E_RNA) where: Base-Base interactions energy: -286.941 where: short stacking energy: -125.783 Base-Backbone interact. energy: -0.696 local terms energy: -133.209093 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -38.026 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: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -413.452911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.452911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.622058 (E_RNA) where: Base-Base interactions energy: -283.088 where: short stacking energy: -124.995 Base-Backbone interact. energy: 0.307 local terms energy: -130.841139 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -36.983 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: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -419.997948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.997948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.772833 (E_RNA) where: Base-Base interactions energy: -278.597 where: short stacking energy: -129.359 Base-Backbone interact. energy: -0.494 local terms energy: -141.681357 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -399.172325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.172325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.985752 (E_RNA) where: Base-Base interactions energy: -263.606 where: short stacking energy: -118.662 Base-Backbone interact. energy: 0.210 local terms energy: -136.589961 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -30.792 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -520.203070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.203070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.371540 (E_RNA) where: Base-Base interactions energy: -360.151 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.665 local terms energy: -159.556167 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -45.379 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: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -485.983086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.983086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.248204 (E_RNA) where: Base-Base interactions energy: -323.400 where: short stacking energy: -150.816 Base-Backbone interact. energy: -0.258 local terms energy: -162.590325 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -479.892824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.892824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.292840 (E_RNA) where: Base-Base interactions energy: -321.855 where: short stacking energy: -152.124 Base-Backbone interact. energy: -0.022 local terms energy: -158.415083 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -451.134341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.134341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.311933 (E_RNA) where: Base-Base interactions energy: -310.529 where: short stacking energy: -130.987 Base-Backbone interact. energy: -0.039 local terms energy: -140.744237 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -38.551 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: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -457.129552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.129552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.165141 (E_RNA) where: Base-Base interactions energy: -301.083 where: short stacking energy: -141.696 Base-Backbone interact. energy: -0.016 local terms energy: -156.066669 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -40.902 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: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -434.829468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.829468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.620332 (E_RNA) where: Base-Base interactions energy: -290.529 where: short stacking energy: -126.411 Base-Backbone interact. energy: -0.113 local terms energy: -144.978159 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -434.212248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.212248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.642756 (E_RNA) where: Base-Base interactions energy: -293.479 where: short stacking energy: -127.090 Base-Backbone interact. energy: -0.475 local terms energy: -140.688259 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -411.034342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.034342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.601407 (E_RNA) where: Base-Base interactions energy: -273.816 where: short stacking energy: -117.239 Base-Backbone interact. energy: 0.081 local terms energy: -137.866125 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -37.706 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: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -394.151565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.151565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.532190 (E_RNA) where: Base-Base interactions energy: -277.747 where: short stacking energy: -113.665 Base-Backbone interact. energy: 0.608 local terms energy: -117.393671 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -32.652 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -393.478379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.478379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.407253 (E_RNA) where: Base-Base interactions energy: -260.845 where: short stacking energy: -113.419 Base-Backbone interact. energy: -0.845 local terms energy: -132.717885 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -31.400 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: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -508.537175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.537175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.629495 (E_RNA) where: Base-Base interactions energy: -359.161 where: short stacking energy: -150.775 Base-Backbone interact. energy: 0.207 local terms energy: -149.675538 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -40.898 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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -490.394006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.394006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.706844 (E_RNA) where: Base-Base interactions energy: -329.684 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.007 local terms energy: -161.016091 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -35.930 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -469.911767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.911767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.194401 (E_RNA) where: Base-Base interactions energy: -317.355 where: short stacking energy: -140.598 Base-Backbone interact. energy: -1.017 local terms energy: -151.822054 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -467.950117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.950117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.464492 (E_RNA) where: Base-Base interactions energy: -318.677 where: short stacking energy: -150.039 Base-Backbone interact. energy: -0.025 local terms energy: -149.762690 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -42.100 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: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -454.842980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.842980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.313950 (E_RNA) where: Base-Base interactions energy: -308.885 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.034 local terms energy: -146.395100 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -423.961741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.961741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.671358 (E_RNA) where: Base-Base interactions energy: -281.335 where: short stacking energy: -116.258 Base-Backbone interact. energy: -0.178 local terms energy: -143.157907 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -434.349315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.349315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.800175 (E_RNA) where: Base-Base interactions energy: -302.970 where: short stacking energy: -122.585 Base-Backbone interact. energy: 0.942 local terms energy: -132.771618 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -30.362 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -410.534440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.534440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.828330 (E_RNA) where: Base-Base interactions energy: -281.528 where: short stacking energy: -109.839 Base-Backbone interact. energy: -0.590 local terms energy: -128.710575 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -392.450039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.450039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.178532 (E_RNA) where: Base-Base interactions energy: -262.921 where: short stacking energy: -112.789 Base-Backbone interact. energy: -0.287 local terms energy: -129.970406 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -31.548 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: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -394.576165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.576165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.202058 (E_RNA) where: Base-Base interactions energy: -267.235 where: short stacking energy: -114.595 Base-Backbone interact. energy: -0.213 local terms energy: -127.754269 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -508.509158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.509158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.593884 (E_RNA) where: Base-Base interactions energy: -341.387 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.008 local terms energy: -167.198442 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -47.206 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: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -504.940886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.940886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.475226 (E_RNA) where: Base-Base interactions energy: -340.999 where: short stacking energy: -140.018 Base-Backbone interact. energy: -1.992 local terms energy: -162.484192 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -467.660768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.660768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.942364 (E_RNA) where: Base-Base interactions energy: -330.325 where: short stacking energy: -154.966 Base-Backbone interact. energy: 0.306 local terms energy: -137.923957 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -36.804 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: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -463.415286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.415286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.635672 (E_RNA) where: Base-Base interactions energy: -317.343 where: short stacking energy: -136.241 Base-Backbone interact. energy: -1.117 local terms energy: -145.175760 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -456.980626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.980626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.469352 (E_RNA) where: Base-Base interactions energy: -313.043 where: short stacking energy: -142.531 Base-Backbone interact. energy: 1.031 local terms energy: -145.457609 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -429.632001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.632001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.051276 (E_RNA) where: Base-Base interactions energy: -295.776 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.346 local terms energy: -133.929006 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -431.979116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.979116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.345772 (E_RNA) where: Base-Base interactions energy: -300.837 where: short stacking energy: -120.563 Base-Backbone interact. energy: -0.188 local terms energy: -131.320610 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -407.912233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.912233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.044225 (E_RNA) where: Base-Base interactions energy: -279.205 where: short stacking energy: -127.038 Base-Backbone interact. energy: -0.675 local terms energy: -128.164355 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -397.849767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.849767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.248733 (E_RNA) where: Base-Base interactions energy: -267.317 where: short stacking energy: -114.064 Base-Backbone interact. energy: -0.550 local terms energy: -130.381116 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -373.519724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.519724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.612325 (E_RNA) where: Base-Base interactions energy: -263.757 where: short stacking energy: -103.189 Base-Backbone interact. energy: 0.125 local terms energy: -109.979540 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -18.990 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: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -480.196261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.196261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.240388 (E_RNA) where: Base-Base interactions energy: -324.802 where: short stacking energy: -135.258 Base-Backbone interact. energy: 0.301 local terms energy: -155.739358 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -476.885001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.885001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.147017 (E_RNA) where: Base-Base interactions energy: -322.608 where: short stacking energy: -146.443 Base-Backbone interact. energy: 0.937 local terms energy: -155.475520 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -508.908983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.908983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.299702 (E_RNA) where: Base-Base interactions energy: -359.104 where: short stacking energy: -148.727 Base-Backbone interact. energy: -0.153 local terms energy: -150.043470 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -38.591 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: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -457.890880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.890880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.071937 (E_RNA) where: Base-Base interactions energy: -311.646 where: short stacking energy: -144.607 Base-Backbone interact. energy: -1.162 local terms energy: -145.263192 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -37.077 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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -448.928945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.928945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.151285 (E_RNA) where: Base-Base interactions energy: -303.612 where: short stacking energy: -139.532 Base-Backbone interact. energy: -0.147 local terms energy: -145.392252 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -41.960 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: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -421.330028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.330028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.510439 (E_RNA) where: Base-Base interactions energy: -290.205 where: short stacking energy: -123.231 Base-Backbone interact. energy: -0.461 local terms energy: -130.844339 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -418.431345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.431345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.014584 (E_RNA) where: Base-Base interactions energy: -275.537 where: short stacking energy: -111.320 Base-Backbone interact. energy: -0.835 local terms energy: -142.642734 where: bonds (distance) C4'-P energy: -31.850 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -28.187 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -414.060856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.060856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.503688 (E_RNA) where: Base-Base interactions energy: -278.475 where: short stacking energy: -118.158 Base-Backbone interact. energy: 0.354 local terms energy: -136.382569 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -33.990 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: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -407.831065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.831065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.896029 (E_RNA) where: Base-Base interactions energy: -273.199 where: short stacking energy: -110.594 Base-Backbone interact. energy: -0.462 local terms energy: -135.234420 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -380.936293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.936293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.431412 (E_RNA) where: Base-Base interactions energy: -258.553 where: short stacking energy: -105.281 Base-Backbone interact. energy: -0.703 local terms energy: -122.174694 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -25.674 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: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -494.738593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.738593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.262051 (E_RNA) where: Base-Base interactions energy: -329.833 where: short stacking energy: -153.901 Base-Backbone interact. energy: -0.103 local terms energy: -165.326229 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -485.614271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.614271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.155724 (E_RNA) where: Base-Base interactions energy: -321.866 where: short stacking energy: -143.075 Base-Backbone interact. energy: -0.778 local terms energy: -163.512008 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -500.391248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.391248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.653392 (E_RNA) where: Base-Base interactions energy: -338.228 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.323 local terms energy: -162.102636 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -45.119 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: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -458.656416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.656416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.044445 (E_RNA) where: Base-Base interactions energy: -306.368 where: short stacking energy: -139.645 Base-Backbone interact. energy: -0.229 local terms energy: -152.447790 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -39.236 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: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -422.783249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.783249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.259075 (E_RNA) where: Base-Base interactions energy: -283.956 where: short stacking energy: -123.773 Base-Backbone interact. energy: -0.227 local terms energy: -139.075512 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -434.533032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.533032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.833286 (E_RNA) where: Base-Base interactions energy: -292.922 where: short stacking energy: -126.190 Base-Backbone interact. energy: -0.786 local terms energy: -141.125186 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -410.226001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.226001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.452827 (E_RNA) where: Base-Base interactions energy: -269.558 where: short stacking energy: -124.322 Base-Backbone interact. energy: -0.004 local terms energy: -140.891025 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -400.700818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.700818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.322366 (E_RNA) where: Base-Base interactions energy: -262.456 where: short stacking energy: -112.988 Base-Backbone interact. energy: -0.234 local terms energy: -138.632264 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -30.327 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: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -390.870730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.870730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.081640 (E_RNA) where: Base-Base interactions energy: -280.780 where: short stacking energy: -116.796 Base-Backbone interact. energy: -0.161 local terms energy: -110.139788 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -384.073719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.073719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.269628 (E_RNA) where: Base-Base interactions energy: -258.279 where: short stacking energy: -99.579 Base-Backbone interact. energy: -0.642 local terms energy: -125.348522 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -19.347 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: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -489.989534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.989534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.150166 (E_RNA) where: Base-Base interactions energy: -336.512 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.792 local terms energy: -152.846021 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -39.072 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: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -492.612009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.612009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.808447 (E_RNA) where: Base-Base interactions energy: -324.113 where: short stacking energy: -148.720 Base-Backbone interact. energy: -0.308 local terms energy: -168.388256 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -45.691 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: 49 Temperature: 1.000000 Total energy: -483.224167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.224167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.698498 (E_RNA) where: Base-Base interactions energy: -335.846 where: short stacking energy: -149.283 Base-Backbone interact. energy: -0.805 local terms energy: -147.047184 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -36.464 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: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -462.860210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.860210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.428233 (E_RNA) where: Base-Base interactions energy: -315.780 where: short stacking energy: -141.409 Base-Backbone interact. energy: -0.362 local terms energy: -147.286195 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -430.156477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.156477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.232233 (E_RNA) where: Base-Base interactions energy: -295.920 where: short stacking energy: -129.505 Base-Backbone interact. energy: 0.074 local terms energy: -134.385570 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -32.496 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: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -453.202996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.202996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.349534 (E_RNA) where: Base-Base interactions energy: -311.303 where: short stacking energy: -142.265 Base-Backbone interact. energy: -0.026 local terms energy: -142.021133 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -42.332 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: 49 Temperature: 1.200000 Total energy: -440.095960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.095960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.385791 (E_RNA) where: Base-Base interactions energy: -298.807 where: short stacking energy: -140.933 Base-Backbone interact. energy: -0.018 local terms energy: -141.560595 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -408.661585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.661585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.000124 (E_RNA) where: Base-Base interactions energy: -281.235 where: short stacking energy: -122.009 Base-Backbone interact. energy: -0.915 local terms energy: -126.850122 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -30.796 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: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -401.307671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.307671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.004594 (E_RNA) where: Base-Base interactions energy: -285.070 where: short stacking energy: -116.128 Base-Backbone interact. energy: 1.406 local terms energy: -118.340486 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -28.694 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: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -395.551165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.551165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.613060 (E_RNA) where: Base-Base interactions energy: -273.760 where: short stacking energy: -111.775 Base-Backbone interact. energy: -1.213 local terms energy: -120.640303 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -28.328 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: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -509.407835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.407835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.473257 (E_RNA) where: Base-Base interactions energy: -342.890 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.365 local terms energy: -166.218667 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -43.329 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: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -480.323888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.323888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.447545 (E_RNA) where: Base-Base interactions energy: -326.389 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.257 local terms energy: -153.801660 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -43.323 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: 50 Temperature: 1.000000 Total energy: -479.837623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.837623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.942896 (E_RNA) where: Base-Base interactions energy: -322.143 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.092 local terms energy: -157.708583 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -45.184 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: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -458.544791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.544791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.843955 (E_RNA) where: Base-Base interactions energy: -312.088 where: short stacking energy: -143.784 Base-Backbone interact. energy: -0.141 local terms energy: -146.615034 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -39.617 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: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -435.756828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.756828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.022268 (E_RNA) where: Base-Base interactions energy: -294.153 where: short stacking energy: -131.835 Base-Backbone interact. energy: -0.584 local terms energy: -141.284884 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -424.501658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.501658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.124878 (E_RNA) where: Base-Base interactions energy: -282.727 where: short stacking energy: -131.187 Base-Backbone interact. energy: 1.919 local terms energy: -144.316223 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -431.581882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.581882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.332248 (E_RNA) where: Base-Base interactions energy: -285.348 where: short stacking energy: -124.662 Base-Backbone interact. energy: -0.582 local terms energy: -146.401744 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -40.411 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: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -387.914645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.914645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.169563 (E_RNA) where: Base-Base interactions energy: -259.583 where: short stacking energy: -99.893 Base-Backbone interact. energy: -0.150 local terms energy: -128.436215 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -21.480 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: 50 Temperature: 1.300000 Total energy: -398.758185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.758185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.980689 (E_RNA) where: Base-Base interactions energy: -271.453 where: short stacking energy: -119.206 Base-Backbone interact. energy: -0.968 local terms energy: -126.560091 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -34.362 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: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -384.205873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.205873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.811900 (E_RNA) where: Base-Base interactions energy: -270.427 where: short stacking energy: -117.244 Base-Backbone interact. energy: -0.243 local terms energy: -114.141049 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -35.517 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: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -481.725141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.725141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.767619 (E_RNA) where: Base-Base interactions energy: -324.799 where: short stacking energy: -133.077 Base-Backbone interact. energy: -0.629 local terms energy: -156.339698 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -38.294 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: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -478.395196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.395196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.972300 (E_RNA) where: Base-Base interactions energy: -326.532 where: short stacking energy: -157.477 Base-Backbone interact. energy: 3.419 local terms energy: -155.860085 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -41.664 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: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -463.006848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.006848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.309194 (E_RNA) where: Base-Base interactions energy: -314.143 where: short stacking energy: -143.130 Base-Backbone interact. energy: -0.027 local terms energy: -149.139812 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -466.523844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.523844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.673359 (E_RNA) where: Base-Base interactions energy: -311.675 where: short stacking energy: -141.713 Base-Backbone interact. energy: -0.012 local terms energy: -154.986471 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -430.801466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.801466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.227988 (E_RNA) where: Base-Base interactions energy: -293.335 where: short stacking energy: -128.392 Base-Backbone interact. energy: -0.190 local terms energy: -137.702262 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -430.072552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.072552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.261434 (E_RNA) where: Base-Base interactions energy: -292.509 where: short stacking energy: -132.210 Base-Backbone interact. energy: -0.914 local terms energy: -136.838401 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -418.312664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.312664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.427020 (E_RNA) where: Base-Base interactions energy: -289.601 where: short stacking energy: -122.856 Base-Backbone interact. energy: -1.363 local terms energy: -127.463316 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -392.593489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.593489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.317316 (E_RNA) where: Base-Base interactions energy: -274.066 where: short stacking energy: -104.936 Base-Backbone interact. energy: -1.693 local terms energy: -117.558288 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -27.327 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: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -395.408192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.408192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.590421 (E_RNA) where: Base-Base interactions energy: -267.199 where: short stacking energy: -112.252 Base-Backbone interact. energy: -0.150 local terms energy: -128.242200 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -27.989 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: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -396.081623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.081623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.587875 (E_RNA) where: Base-Base interactions energy: -261.559 where: short stacking energy: -114.448 Base-Backbone interact. energy: -0.514 local terms energy: -134.514789 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -482.800228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.800228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.171464 (E_RNA) where: Base-Base interactions energy: -318.807 where: short stacking energy: -146.712 Base-Backbone interact. energy: -0.696 local terms energy: -163.668379 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -479.771475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.771475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.995940 (E_RNA) where: Base-Base interactions energy: -336.926 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.413 local terms energy: -142.657392 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -41.156 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: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -469.310350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.310350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.977649 (E_RNA) where: Base-Base interactions energy: -312.423 where: short stacking energy: -142.140 Base-Backbone interact. energy: -0.108 local terms energy: -157.447317 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -43.240 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: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -457.746444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.746444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.103312 (E_RNA) where: Base-Base interactions energy: -315.452 where: short stacking energy: -123.511 Base-Backbone interact. energy: -0.445 local terms energy: -142.206348 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -454.460964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.460964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.416024 (E_RNA) where: Base-Base interactions energy: -304.604 where: short stacking energy: -136.439 Base-Backbone interact. energy: -0.004 local terms energy: -150.808692 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -39.152 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: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -429.889475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.889475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.454689 (E_RNA) where: Base-Base interactions energy: -292.682 where: short stacking energy: -135.359 Base-Backbone interact. energy: -0.623 local terms energy: -137.149513 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -31.626 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: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -439.133976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.133976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.336638 (E_RNA) where: Base-Base interactions energy: -312.542 where: short stacking energy: -121.269 Base-Backbone interact. energy: -0.626 local terms energy: -126.168873 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -34.242 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: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -408.447270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.447270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.996789 (E_RNA) where: Base-Base interactions energy: -280.244 where: short stacking energy: -124.768 Base-Backbone interact. energy: -1.742 local terms energy: -127.010774 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -33.919 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: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -400.240327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.240327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.731239 (E_RNA) where: Base-Base interactions energy: -280.232 where: short stacking energy: -114.364 Base-Backbone interact. energy: -0.184 local terms energy: -120.315852 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -29.681 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: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -356.622412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.622412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.268814 (E_RNA) where: Base-Base interactions energy: -241.091 where: short stacking energy: -99.801 Base-Backbone interact. energy: -0.253 local terms energy: -115.924765 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -503.541864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.541864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.858535 (E_RNA) where: Base-Base interactions energy: -342.413 where: short stacking energy: -136.240 Base-Backbone interact. energy: -1.295 local terms energy: -160.150204 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -479.419532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.419532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.535374 (E_RNA) where: Base-Base interactions energy: -323.761 where: short stacking energy: -146.245 Base-Backbone interact. energy: -0.098 local terms energy: -155.676971 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -38.941 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: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -474.473444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.473444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.655121 (E_RNA) where: Base-Base interactions energy: -327.610 where: short stacking energy: -150.418 Base-Backbone interact. energy: 0.097 local terms energy: -147.142275 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -39.775 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: 53 Temperature: 1.050000 Total energy: -457.244572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.244572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.361051 (E_RNA) where: Base-Base interactions energy: -309.045 where: short stacking energy: -138.317 Base-Backbone interact. energy: -0.469 local terms energy: -147.847365 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -452.866158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.866158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.317219 (E_RNA) where: Base-Base interactions energy: -310.493 where: short stacking energy: -131.212 Base-Backbone interact. energy: -0.011 local terms energy: -142.812774 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -416.238042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.238042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.785010 (E_RNA) where: Base-Base interactions energy: -282.425 where: short stacking energy: -111.041 Base-Backbone interact. energy: -0.249 local terms energy: -134.111673 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -423.825320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.825320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.273512 (E_RNA) where: Base-Base interactions energy: -286.418 where: short stacking energy: -124.401 Base-Backbone interact. energy: -0.777 local terms energy: -137.078811 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -400.852045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.852045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.351171 (E_RNA) where: Base-Base interactions energy: -274.847 where: short stacking energy: -111.848 Base-Backbone interact. energy: -0.317 local terms energy: -126.187619 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -25.144 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: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -384.368522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.368522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.079991 (E_RNA) where: Base-Base interactions energy: -264.468 where: short stacking energy: -104.065 Base-Backbone interact. energy: -0.535 local terms energy: -120.076465 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -23.725 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: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -347.878949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.878949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.169034 (E_RNA) where: Base-Base interactions energy: -241.633 where: short stacking energy: -92.655 Base-Backbone interact. energy: -0.291 local terms energy: -106.244713 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -19.213 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: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -499.241074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.241074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.453470 (E_RNA) where: Base-Base interactions energy: -350.097 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.006 local terms energy: -149.350328 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -45.192 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: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -471.551951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.551951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.759144 (E_RNA) where: Base-Base interactions energy: -324.227 where: short stacking energy: -144.621 Base-Backbone interact. energy: 0.299 local terms energy: -147.831469 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -39.772 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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -479.380670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.380670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.561064 (E_RNA) where: Base-Base interactions energy: -320.375 where: short stacking energy: -133.179 Base-Backbone interact. energy: -0.630 local terms energy: -158.556924 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -36.201 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: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -456.022586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.022586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.225589 (E_RNA) where: Base-Base interactions energy: -317.713 where: short stacking energy: -141.994 Base-Backbone interact. energy: -0.258 local terms energy: -138.255071 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -37.764 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: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -451.296588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.296588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.530680 (E_RNA) where: Base-Base interactions energy: -302.892 where: short stacking energy: -138.427 Base-Backbone interact. energy: -0.656 local terms energy: -147.983512 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -434.553324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.553324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.003217 (E_RNA) where: Base-Base interactions energy: -298.522 where: short stacking energy: -134.096 Base-Backbone interact. energy: -0.056 local terms energy: -136.425861 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -41.556 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: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -430.400827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.400827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.883255 (E_RNA) where: Base-Base interactions energy: -299.722 where: short stacking energy: -132.537 Base-Backbone interact. energy: -1.191 local terms energy: -129.970018 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -36.422 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: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -400.659942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.659942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.218388 (E_RNA) where: Base-Base interactions energy: -282.172 where: short stacking energy: -116.240 Base-Backbone interact. energy: -1.371 local terms energy: -117.675514 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -382.684053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.684053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.984127 (E_RNA) where: Base-Base interactions energy: -257.918 where: short stacking energy: -109.065 Base-Backbone interact. energy: -0.876 local terms energy: -124.190035 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -23.088 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: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -392.932353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.932353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.444265 (E_RNA) where: Base-Base interactions energy: -270.108 where: short stacking energy: -115.806 Base-Backbone interact. energy: -0.452 local terms energy: -122.883856 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -32.958 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: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -500.937604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.937604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.007600 (E_RNA) where: Base-Base interactions energy: -333.680 where: short stacking energy: -143.751 Base-Backbone interact. energy: 0.262 local terms energy: -167.589524 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -44.359 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: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -480.298404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.298404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.778730 (E_RNA) where: Base-Base interactions energy: -329.802 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.467 local terms energy: -150.509329 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -41.620 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: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -467.658901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.658901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.725582 (E_RNA) where: Base-Base interactions energy: -320.137 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.009 local terms energy: -147.579369 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -453.353024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.353024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.572228 (E_RNA) where: Base-Base interactions energy: -303.405 where: short stacking energy: -130.899 Base-Backbone interact. energy: -0.929 local terms energy: -149.238611 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -29.109 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: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -447.921742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.921742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.174021 (E_RNA) where: Base-Base interactions energy: -295.972 where: short stacking energy: -120.214 Base-Backbone interact. energy: 1.048 local terms energy: -153.250225 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -439.593141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.593141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.785350 (E_RNA) where: Base-Base interactions energy: -303.476 where: short stacking energy: -130.164 Base-Backbone interact. energy: -0.204 local terms energy: -136.105214 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -34.090 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: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -435.050354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.050354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.375672 (E_RNA) where: Base-Base interactions energy: -295.448 where: short stacking energy: -137.666 Base-Backbone interact. energy: -0.265 local terms energy: -139.662734 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -42.260 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: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -410.922363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.922363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.439080 (E_RNA) where: Base-Base interactions energy: -271.654 where: short stacking energy: -109.068 Base-Backbone interact. energy: 0.165 local terms energy: -139.949773 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -394.889964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.889964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.018693 (E_RNA) where: Base-Base interactions energy: -263.766 where: short stacking energy: -109.526 Base-Backbone interact. energy: 0.891 local terms energy: -132.142979 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -33.055 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: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -408.692005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.692005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.070998 (E_RNA) where: Base-Base interactions energy: -284.837 where: short stacking energy: -114.476 Base-Backbone interact. energy: -0.421 local terms energy: -123.813110 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -25.895 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: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -496.328034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.328034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.534051 (E_RNA) where: Base-Base interactions energy: -337.818 where: short stacking energy: -142.646 Base-Backbone interact. energy: -0.537 local terms energy: -158.178658 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -474.468835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.468835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.640873 (E_RNA) where: Base-Base interactions energy: -324.283 where: short stacking energy: -145.275 Base-Backbone interact. energy: -0.115 local terms energy: -150.243017 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -468.006829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.006829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.120728 (E_RNA) where: Base-Base interactions energy: -310.476 where: short stacking energy: -140.708 Base-Backbone interact. energy: -0.643 local terms energy: -157.001646 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -40.320 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: 56 Temperature: 1.050000 Total energy: -455.546490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.546490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.550328 (E_RNA) where: Base-Base interactions energy: -303.100 where: short stacking energy: -126.253 Base-Backbone interact. energy: -0.888 local terms energy: -151.562313 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -37.308 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: 56 Temperature: 1.100000 Total energy: -445.429699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.429699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.704995 (E_RNA) where: Base-Base interactions energy: -301.240 where: short stacking energy: -125.591 Base-Backbone interact. energy: -0.009 local terms energy: -144.456072 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -44.367 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: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -429.654865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.654865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.693521 (E_RNA) where: Base-Base interactions energy: -281.408 where: short stacking energy: -111.815 Base-Backbone interact. energy: -0.047 local terms energy: -148.238621 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -27.288 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: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -437.438255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.438255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.791233 (E_RNA) where: Base-Base interactions energy: -291.308 where: short stacking energy: -134.141 Base-Backbone interact. energy: 0.506 local terms energy: -146.988887 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -406.146549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.146549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.387601 (E_RNA) where: Base-Base interactions energy: -291.131 where: short stacking energy: -122.569 Base-Backbone interact. energy: 0.597 local terms energy: -115.853554 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -30.641 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: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -391.127188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.127188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.714240 (E_RNA) where: Base-Base interactions energy: -252.772 where: short stacking energy: -96.129 Base-Backbone interact. energy: -0.110 local terms energy: -138.832288 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -34.187 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: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -388.684118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.684118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.928768 (E_RNA) where: Base-Base interactions energy: -270.246 where: short stacking energy: -101.957 Base-Backbone interact. energy: -0.335 local terms energy: -118.347751 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -27.459 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: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -500.193873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.193873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.450338 (E_RNA) where: Base-Base interactions energy: -330.443 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.533 local terms energy: -169.474979 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -473.397339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.397339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.667798 (E_RNA) where: Base-Base interactions energy: -327.112 where: short stacking energy: -144.346 Base-Backbone interact. energy: -0.843 local terms energy: -145.713178 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -459.857675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.857675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.166418 (E_RNA) where: Base-Base interactions energy: -297.558 where: short stacking energy: -135.914 Base-Backbone interact. energy: -0.399 local terms energy: -162.209823 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -441.542390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.542390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.013083 (E_RNA) where: Base-Base interactions energy: -297.042 where: short stacking energy: -117.149 Base-Backbone interact. energy: -0.549 local terms energy: -144.422102 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -451.919974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.919974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.056863 (E_RNA) where: Base-Base interactions energy: -307.907 where: short stacking energy: -131.594 Base-Backbone interact. energy: -0.144 local terms energy: -144.006126 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -436.431659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.431659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.293754 (E_RNA) where: Base-Base interactions energy: -289.650 where: short stacking energy: -125.169 Base-Backbone interact. energy: -0.730 local terms energy: -146.913896 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -423.082356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.082356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.390418 (E_RNA) where: Base-Base interactions energy: -290.279 where: short stacking energy: -134.785 Base-Backbone interact. energy: 0.177 local terms energy: -133.288749 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -34.707 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: 57 Temperature: 1.250000 Total energy: -402.102392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.102392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.499569 (E_RNA) where: Base-Base interactions energy: -279.902 where: short stacking energy: -117.439 Base-Backbone interact. energy: -0.850 local terms energy: -121.747133 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -29.717 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: 57 Temperature: 1.300000 Total energy: -399.803211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.803211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.614072 (E_RNA) where: Base-Base interactions energy: -285.368 where: short stacking energy: -126.446 Base-Backbone interact. energy: -0.217 local terms energy: -115.028885 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -375.544435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.544435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.879445 (E_RNA) where: Base-Base interactions energy: -249.420 where: short stacking energy: -96.100 Base-Backbone interact. energy: -1.430 local terms energy: -125.029302 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -22.351 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: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -499.027466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.027466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.131302 (E_RNA) where: Base-Base interactions energy: -328.084 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.145 local terms energy: -170.901683 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -44.486 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -495.748632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.748632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.782568 (E_RNA) where: Base-Base interactions energy: -333.494 where: short stacking energy: -153.821 Base-Backbone interact. energy: -0.748 local terms energy: -161.541128 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -45.919 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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -480.998415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.998415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.998415 (E_RNA) where: Base-Base interactions energy: -325.471 where: short stacking energy: -145.676 Base-Backbone interact. energy: 0.296 local terms energy: -155.823628 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -44.829 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: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -456.337846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.337846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.025128 (E_RNA) where: Base-Base interactions energy: -309.141 where: short stacking energy: -141.344 Base-Backbone interact. energy: -1.604 local terms energy: -146.280359 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -437.057454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.057454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.376621 (E_RNA) where: Base-Base interactions energy: -293.177 where: short stacking energy: -121.333 Base-Backbone interact. energy: -0.202 local terms energy: -143.997625 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -37.921 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: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -428.605432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.605432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.855267 (E_RNA) where: Base-Base interactions energy: -285.288 where: short stacking energy: -122.740 Base-Backbone interact. energy: -0.134 local terms energy: -143.432858 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -32.462 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: 58 Temperature: 1.200000 Total energy: -419.170624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.170624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.189802 (E_RNA) where: Base-Base interactions energy: -274.270 where: short stacking energy: -117.389 Base-Backbone interact. energy: -0.191 local terms energy: -145.728306 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -399.792775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.792775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.135183 (E_RNA) where: Base-Base interactions energy: -288.133 where: short stacking energy: -109.394 Base-Backbone interact. energy: -0.120 local terms energy: -111.882106 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -390.411523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.411523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.952701 (E_RNA) where: Base-Base interactions energy: -266.305 where: short stacking energy: -101.251 Base-Backbone interact. energy: 0.102 local terms energy: -124.749471 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -28.549 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: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -376.539629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.539629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.624395 (E_RNA) where: Base-Base interactions energy: -259.127 where: short stacking energy: -104.088 Base-Backbone interact. energy: 0.386 local terms energy: -117.884068 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -28.076 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: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -491.962737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.962737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.294361 (E_RNA) where: Base-Base interactions energy: -325.214 where: short stacking energy: -152.994 Base-Backbone interact. energy: -0.004 local terms energy: -167.077113 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -43.385 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -471.232074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.232074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.641933 (E_RNA) where: Base-Base interactions energy: -327.094 where: short stacking energy: -147.217 Base-Backbone interact. energy: -0.615 local terms energy: -143.933402 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -476.885701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.885701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.282142 (E_RNA) where: Base-Base interactions energy: -318.152 where: short stacking energy: -144.639 Base-Backbone interact. energy: -0.025 local terms energy: -159.104887 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -470.704077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.704077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.964743 (E_RNA) where: Base-Base interactions energy: -313.985 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.037 local terms energy: -156.942824 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -454.616102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.616102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.881613 (E_RNA) where: Base-Base interactions energy: -304.445 where: short stacking energy: -136.011 Base-Backbone interact. energy: -0.039 local terms energy: -150.397095 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -37.762 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: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -447.288645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.288645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.488960 (E_RNA) where: Base-Base interactions energy: -298.824 where: short stacking energy: -136.799 Base-Backbone interact. energy: -0.033 local terms energy: -148.631655 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -40.756 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: 59 Temperature: 1.200000 Total energy: -433.241282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.241282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.522846 (E_RNA) where: Base-Base interactions energy: -297.457 where: short stacking energy: -131.932 Base-Backbone interact. energy: -0.121 local terms energy: -135.944794 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -426.108789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.108789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.475015 (E_RNA) where: Base-Base interactions energy: -297.580 where: short stacking energy: -127.606 Base-Backbone interact. energy: -0.372 local terms energy: -128.523239 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -37.256 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: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -388.715465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.715465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.947349 (E_RNA) where: Base-Base interactions energy: -272.103 where: short stacking energy: -107.788 Base-Backbone interact. energy: -0.767 local terms energy: -116.077628 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -34.063 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: 59 Temperature: 1.350000 Total energy: -403.559327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.559327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.400216 (E_RNA) where: Base-Base interactions energy: -266.536 where: short stacking energy: -115.986 Base-Backbone interact. energy: -0.868 local terms energy: -136.996868 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -497.355962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.355962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.561200 (E_RNA) where: Base-Base interactions energy: -327.302 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.695 local terms energy: -169.564040 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -44.857 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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -483.010811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.010811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.604908 (E_RNA) where: Base-Base interactions energy: -321.997 where: short stacking energy: -150.552 Base-Backbone interact. energy: -0.517 local terms energy: -161.090405 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -468.638541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.638541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.965522 (E_RNA) where: Base-Base interactions energy: -306.820 where: short stacking energy: -142.518 Base-Backbone interact. energy: -0.236 local terms energy: -161.908942 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -451.051407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.051407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.916254 (E_RNA) where: Base-Base interactions energy: -316.422 where: short stacking energy: -138.742 Base-Backbone interact. energy: -0.196 local terms energy: -135.298388 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -442.298798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.298798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.580151 (E_RNA) where: Base-Base interactions energy: -296.630 where: short stacking energy: -123.064 Base-Backbone interact. energy: -0.166 local terms energy: -145.784335 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -433.136654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.136654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.885541 (E_RNA) where: Base-Base interactions energy: -300.221 where: short stacking energy: -136.147 Base-Backbone interact. energy: -0.804 local terms energy: -132.860284 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -423.835468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.835468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.001493 (E_RNA) where: Base-Base interactions energy: -293.341 where: short stacking energy: -130.049 Base-Backbone interact. energy: -0.161 local terms energy: -130.499050 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -36.953 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: 60 Temperature: 1.250000 Total energy: -387.684196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.684196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.856671 (E_RNA) where: Base-Base interactions energy: -265.497 where: short stacking energy: -110.181 Base-Backbone interact. energy: -0.229 local terms energy: -126.130812 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -406.023141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.023141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.761334 (E_RNA) where: Base-Base interactions energy: -267.005 where: short stacking energy: -113.997 Base-Backbone interact. energy: -0.750 local terms energy: -139.006221 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -33.873 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -368.400592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.400592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.697211 (E_RNA) where: Base-Base interactions energy: -258.772 where: short stacking energy: -103.452 Base-Backbone interact. energy: -0.186 local terms energy: -109.738908 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -21.383 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: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -483.066015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.066015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.144609 (E_RNA) where: Base-Base interactions energy: -324.104 where: short stacking energy: -136.080 Base-Backbone interact. energy: 0.004 local terms energy: -159.044715 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -41.448 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -469.690575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.690575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.708088 (E_RNA) where: Base-Base interactions energy: -328.390 where: short stacking energy: -139.031 Base-Backbone interact. energy: -2.120 local terms energy: -139.197534 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -472.205559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.205559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.422138 (E_RNA) where: Base-Base interactions energy: -320.535 where: short stacking energy: -140.036 Base-Backbone interact. energy: -0.046 local terms energy: -151.841288 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -449.786886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.786886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.995571 (E_RNA) where: Base-Base interactions energy: -299.370 where: short stacking energy: -128.303 Base-Backbone interact. energy: -1.111 local terms energy: -149.514911 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -36.170 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: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -434.685565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.685565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.785593 (E_RNA) where: Base-Base interactions energy: -300.704 where: short stacking energy: -118.393 Base-Backbone interact. energy: -0.357 local terms energy: -133.724760 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -35.333 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: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -444.488113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.488113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.574913 (E_RNA) where: Base-Base interactions energy: -299.911 where: short stacking energy: -134.489 Base-Backbone interact. energy: -0.089 local terms energy: -144.574734 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -35.389 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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -438.463744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.463744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.001454 (E_RNA) where: Base-Base interactions energy: -305.454 where: short stacking energy: -128.753 Base-Backbone interact. energy: -1.140 local terms energy: -132.407091 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -402.985184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.985184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.179749 (E_RNA) where: Base-Base interactions energy: -278.518 where: short stacking energy: -113.843 Base-Backbone interact. energy: -0.418 local terms energy: -124.243755 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -24.945 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: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -393.941048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.941048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.423221 (E_RNA) where: Base-Base interactions energy: -266.715 where: short stacking energy: -121.370 Base-Backbone interact. energy: 0.665 local terms energy: -132.373399 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -376.500748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.500748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.915685 (E_RNA) where: Base-Base interactions energy: -266.672 where: short stacking energy: -109.145 Base-Backbone interact. energy: -0.311 local terms energy: -109.933353 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -488.203433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.203433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.310979 (E_RNA) where: Base-Base interactions energy: -334.155 where: short stacking energy: -152.910 Base-Backbone interact. energy: -0.261 local terms energy: -153.895434 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -41.929 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: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -472.567366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.567366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.953634 (E_RNA) where: Base-Base interactions energy: -311.782 where: short stacking energy: -144.900 Base-Backbone interact. energy: -1.979 local terms energy: -159.192708 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -461.607299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.607299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.725668 (E_RNA) where: Base-Base interactions energy: -318.362 where: short stacking energy: -139.604 Base-Backbone interact. energy: -0.617 local terms energy: -142.746118 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -470.246485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.246485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.323643 (E_RNA) where: Base-Base interactions energy: -321.516 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.287 local terms energy: -148.520788 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -42.152 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: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -458.749417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.749417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.802452 (E_RNA) where: Base-Base interactions energy: -308.493 where: short stacking energy: -136.358 Base-Backbone interact. energy: -0.636 local terms energy: -149.673500 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -432.405443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.405443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.611805 (E_RNA) where: Base-Base interactions energy: -292.865 where: short stacking energy: -129.794 Base-Backbone interact. energy: -0.805 local terms energy: -138.941760 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -425.921693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.921693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.023423 (E_RNA) where: Base-Base interactions energy: -290.137 where: short stacking energy: -128.762 Base-Backbone interact. energy: -0.152 local terms energy: -135.734328 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -39.036 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: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -410.992467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.992467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.286099 (E_RNA) where: Base-Base interactions energy: -274.335 where: short stacking energy: -121.682 Base-Backbone interact. energy: -0.148 local terms energy: -136.802548 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -39.765 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: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -389.363394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.363394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.550523 (E_RNA) where: Base-Base interactions energy: -265.805 where: short stacking energy: -107.989 Base-Backbone interact. energy: -0.859 local terms energy: -122.886141 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -377.461238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.461238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.859351 (E_RNA) where: Base-Base interactions energy: -263.137 where: short stacking energy: -108.793 Base-Backbone interact. energy: -0.374 local terms energy: -114.349130 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -26.982 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: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -483.965001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.965001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.399524 (E_RNA) where: Base-Base interactions energy: -332.548 where: short stacking energy: -145.656 Base-Backbone interact. energy: -0.877 local terms energy: -150.974998 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -40.734 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -471.849992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.849992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.910581 (E_RNA) where: Base-Base interactions energy: -316.419 where: short stacking energy: -141.424 Base-Backbone interact. energy: -0.053 local terms energy: -155.439029 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -41.551 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: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -461.984260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.984260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.087648 (E_RNA) where: Base-Base interactions energy: -310.612 where: short stacking energy: -132.742 Base-Backbone interact. energy: -1.008 local terms energy: -150.467508 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -462.591226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.591226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.811549 (E_RNA) where: Base-Base interactions energy: -318.473 where: short stacking energy: -122.104 Base-Backbone interact. energy: -0.636 local terms energy: -143.702528 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -449.628959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.628959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.124224 (E_RNA) where: Base-Base interactions energy: -304.666 where: short stacking energy: -135.352 Base-Backbone interact. energy: -0.117 local terms energy: -145.340973 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -425.538301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.538301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.837335 (E_RNA) where: Base-Base interactions energy: -289.162 where: short stacking energy: -130.059 Base-Backbone interact. energy: -0.196 local terms energy: -136.479022 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -427.257274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.257274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.725721 (E_RNA) where: Base-Base interactions energy: -287.633 where: short stacking energy: -125.666 Base-Backbone interact. energy: 1.052 local terms energy: -141.144477 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -427.136821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.136821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.703809 (E_RNA) where: Base-Base interactions energy: -282.736 where: short stacking energy: -120.817 Base-Backbone interact. energy: -0.035 local terms energy: -144.933038 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -34.076 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: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -398.079314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.079314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.405175 (E_RNA) where: Base-Base interactions energy: -263.583 where: short stacking energy: -113.379 Base-Backbone interact. energy: -0.841 local terms energy: -133.981164 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -35.024 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: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -375.363308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.363308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.918165 (E_RNA) where: Base-Base interactions energy: -253.477 where: short stacking energy: -108.581 Base-Backbone interact. energy: -0.995 local terms energy: -125.446299 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 4.555 (S_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: 64 Temperature: 0.900000 Total energy: -482.440392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.440392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.667626 (E_RNA) where: Base-Base interactions energy: -332.015 where: short stacking energy: -155.994 Base-Backbone interact. energy: -0.046 local terms energy: -150.607568 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -474.843276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.843276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.432355 (E_RNA) where: Base-Base interactions energy: -318.799 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.211 local terms energy: -156.422629 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -473.341058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.341058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.436234 (E_RNA) where: Base-Base interactions energy: -320.377 where: short stacking energy: -150.159 Base-Backbone interact. energy: -0.229 local terms energy: -152.829852 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -41.533 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: 64 Temperature: 1.050000 Total energy: -449.113584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.113584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.547275 (E_RNA) where: Base-Base interactions energy: -313.343 where: short stacking energy: -137.801 Base-Backbone interact. energy: -0.504 local terms energy: -135.700535 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -33.337 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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -431.774260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.774260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.249154 (E_RNA) where: Base-Base interactions energy: -305.801 where: short stacking energy: -124.921 Base-Backbone interact. energy: -0.201 local terms energy: -126.247427 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -413.292694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.292694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.614351 (E_RNA) where: Base-Base interactions energy: -282.296 where: short stacking energy: -117.100 Base-Backbone interact. energy: -0.252 local terms energy: -131.066987 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -29.785 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: 64 Temperature: 1.200000 Total energy: -430.388248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.388248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.679401 (E_RNA) where: Base-Base interactions energy: -290.055 where: short stacking energy: -130.733 Base-Backbone interact. energy: 0.410 local terms energy: -141.034921 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -33.287 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: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -414.017509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.017509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.131682 (E_RNA) where: Base-Base interactions energy: -294.351 where: short stacking energy: -130.440 Base-Backbone interact. energy: -0.139 local terms energy: -119.641713 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -34.931 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: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -399.526035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.526035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.689187 (E_RNA) where: Base-Base interactions energy: -275.448 where: short stacking energy: -120.600 Base-Backbone interact. energy: -0.130 local terms energy: -128.111111 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -373.657074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.657074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.644074 (E_RNA) where: Base-Base interactions energy: -261.691 where: short stacking energy: -111.776 Base-Backbone interact. energy: -0.542 local terms energy: -112.411370 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -26.336 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: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -485.351053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.351053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.437750 (E_RNA) where: Base-Base interactions energy: -327.246 where: short stacking energy: -153.242 Base-Backbone interact. energy: 0.453 local terms energy: -158.645470 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -509.819504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.819504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.918704 (E_RNA) where: Base-Base interactions energy: -344.506 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.218 local terms energy: -165.194416 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -46.511 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: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -483.746396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.746396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.110152 (E_RNA) where: Base-Base interactions energy: -319.024 where: short stacking energy: -148.480 Base-Backbone interact. energy: -0.005 local terms energy: -165.081399 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -44.521 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: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -444.310964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.310964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.560329 (E_RNA) where: Base-Base interactions energy: -298.896 where: short stacking energy: -128.268 Base-Backbone interact. energy: 0.272 local terms energy: -145.936570 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -453.052531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.052531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.401087 (E_RNA) where: Base-Base interactions energy: -302.047 where: short stacking energy: -145.555 Base-Backbone interact. energy: -0.384 local terms energy: -150.969736 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -430.447451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.447451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.774736 (E_RNA) where: Base-Base interactions energy: -292.024 where: short stacking energy: -129.898 Base-Backbone interact. energy: 0.029 local terms energy: -138.779579 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -31.990 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: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -426.490004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.490004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.590549 (E_RNA) where: Base-Base interactions energy: -288.079 where: short stacking energy: -125.220 Base-Backbone interact. energy: 1.140 local terms energy: -139.651447 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -38.577 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: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -409.729913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.729913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.842989 (E_RNA) where: Base-Base interactions energy: -270.403 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.206 local terms energy: -142.233629 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 3.113 (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: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -404.495575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.495575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.851864 (E_RNA) where: Base-Base interactions energy: -279.042 where: short stacking energy: -123.257 Base-Backbone interact. energy: -0.103 local terms energy: -128.707046 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -398.622228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.622228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.032418 (E_RNA) where: Base-Base interactions energy: -276.653 where: short stacking energy: -116.096 Base-Backbone interact. energy: -0.577 local terms energy: -121.802577 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -26.084 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: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -494.144212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.144212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.442267 (E_RNA) where: Base-Base interactions energy: -320.298 where: short stacking energy: -151.727 Base-Backbone interact. energy: -0.116 local terms energy: -174.028310 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -478.194392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.194392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.406247 (E_RNA) where: Base-Base interactions energy: -331.825 where: short stacking energy: -144.957 Base-Backbone interact. energy: 0.041 local terms energy: -146.622579 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -38.368 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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -457.340401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.340401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.484005 (E_RNA) where: Base-Base interactions energy: -316.558 where: short stacking energy: -137.907 Base-Backbone interact. energy: -0.758 local terms energy: -140.168275 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -443.805832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.805832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.927464 (E_RNA) where: Base-Base interactions energy: -290.270 where: short stacking energy: -125.261 Base-Backbone interact. energy: -0.003 local terms energy: -153.654398 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -40.943 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: 66 Temperature: 1.100000 Total energy: -458.952387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.952387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.268566 (E_RNA) where: Base-Base interactions energy: -303.472 where: short stacking energy: -135.354 Base-Backbone interact. energy: -0.143 local terms energy: -155.653761 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -411.965837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.965837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.196025 (E_RNA) where: Base-Base interactions energy: -290.091 where: short stacking energy: -121.318 Base-Backbone interact. energy: 0.695 local terms energy: -122.799877 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -30.392 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: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -438.277866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.277866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.533951 (E_RNA) where: Base-Base interactions energy: -306.303 where: short stacking energy: -136.103 Base-Backbone interact. energy: -0.145 local terms energy: -132.085655 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -399.666135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.666135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.125113 (E_RNA) where: Base-Base interactions energy: -271.115 where: short stacking energy: -112.893 Base-Backbone interact. energy: -0.656 local terms energy: -131.354581 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 3.459 (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: 3 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -407.990700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.990700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.243872 (E_RNA) where: Base-Base interactions energy: -288.354 where: short stacking energy: -124.155 Base-Backbone interact. energy: -0.270 local terms energy: -119.619914 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -388.442743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.442743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.679173 (E_RNA) where: Base-Base interactions energy: -269.723 where: short stacking energy: -123.624 Base-Backbone interact. energy: -0.785 local terms energy: -122.171157 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 4.236 (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: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -492.804738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.804738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.834414 (E_RNA) where: Base-Base interactions energy: -326.233 where: short stacking energy: -145.710 Base-Backbone interact. energy: -0.153 local terms energy: -166.448344 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -492.825941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.825941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.058485 (E_RNA) where: Base-Base interactions energy: -336.137 where: short stacking energy: -154.669 Base-Backbone interact. energy: -0.569 local terms energy: -156.352668 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -46.434 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: 67 Temperature: 1.000000 Total energy: -465.110845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.110845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.185425 (E_RNA) where: Base-Base interactions energy: -307.209 where: short stacking energy: -139.925 Base-Backbone interact. energy: -0.032 local terms energy: -157.944225 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -45.129 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: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -463.056046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.056046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.478503 (E_RNA) where: Base-Base interactions energy: -306.891 where: short stacking energy: -137.066 Base-Backbone interact. energy: -0.827 local terms energy: -155.760238 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -447.383738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.383738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.746056 (E_RNA) where: Base-Base interactions energy: -302.762 where: short stacking energy: -134.518 Base-Backbone interact. energy: 2.030 local terms energy: -147.014324 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -28.140 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -434.882556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.882556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.096973 (E_RNA) where: Base-Base interactions energy: -285.624 where: short stacking energy: -125.120 Base-Backbone interact. energy: -0.150 local terms energy: -149.323844 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -416.602187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.602187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.855340 (E_RNA) where: Base-Base interactions energy: -283.165 where: short stacking energy: -120.008 Base-Backbone interact. energy: -0.098 local terms energy: -133.592316 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -29.401 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: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -403.776344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.776344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.563855 (E_RNA) where: Base-Base interactions energy: -274.742 where: short stacking energy: -121.161 Base-Backbone interact. energy: -0.028 local terms energy: -129.793855 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -30.869 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: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -382.846941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.846941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.712424 (E_RNA) where: Base-Base interactions energy: -270.330 where: short stacking energy: -105.552 Base-Backbone interact. energy: -1.111 local terms energy: -115.271213 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -27.758 Dist. restrs. and SS energy: 3.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -384.195441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.195441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.559947 (E_RNA) where: Base-Base interactions energy: -256.685 where: short stacking energy: -105.568 Base-Backbone interact. energy: 0.287 local terms energy: -131.162660 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -512.957701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.957701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.974120 (E_RNA) where: Base-Base interactions energy: -347.530 where: short stacking energy: -166.087 Base-Backbone interact. energy: -0.006 local terms energy: -165.437876 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -45.671 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: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -480.289925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.289925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.737093 (E_RNA) where: Base-Base interactions energy: -318.729 where: short stacking energy: -145.926 Base-Backbone interact. energy: -0.087 local terms energy: -161.921001 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -37.557 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -42.614 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: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -471.448586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.448586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.524437 (E_RNA) where: Base-Base interactions energy: -318.334 where: short stacking energy: -142.807 Base-Backbone interact. energy: -0.322 local terms energy: -152.868396 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -40.088 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: 68 Temperature: 1.050000 Total energy: -466.222312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.222312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.250186 (E_RNA) where: Base-Base interactions energy: -312.327 where: short stacking energy: -144.755 Base-Backbone interact. energy: 0.552 local terms energy: -154.475785 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -44.404 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: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -446.146632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.146632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.722373 (E_RNA) where: Base-Base interactions energy: -307.799 where: short stacking energy: -135.341 Base-Backbone interact. energy: -0.611 local terms energy: -138.312987 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -422.621715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.621715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.886506 (E_RNA) where: Base-Base interactions energy: -293.101 where: short stacking energy: -123.935 Base-Backbone interact. energy: -0.563 local terms energy: -129.222844 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -430.960684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.960684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.341914 (E_RNA) where: Base-Base interactions energy: -295.814 where: short stacking energy: -131.095 Base-Backbone interact. energy: -0.207 local terms energy: -135.320607 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -403.397986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.397986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.985671 (E_RNA) where: Base-Base interactions energy: -277.918 where: short stacking energy: -119.411 Base-Backbone interact. energy: -0.667 local terms energy: -125.400611 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -403.289049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.289049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.505343 (E_RNA) where: Base-Base interactions energy: -284.714 where: short stacking energy: -112.932 Base-Backbone interact. energy: -0.036 local terms energy: -122.755355 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -380.760958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.760958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.924026 (E_RNA) where: Base-Base interactions energy: -265.278 where: short stacking energy: -113.006 Base-Backbone interact. energy: 0.251 local terms energy: -118.897258 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -494.132250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.132250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.400509 (E_RNA) where: Base-Base interactions energy: -346.084 where: short stacking energy: -149.900 Base-Backbone interact. energy: 0.034 local terms energy: -148.350885 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -37.636 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: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -467.133247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.133247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.361645 (E_RNA) where: Base-Base interactions energy: -304.658 where: short stacking energy: -151.238 Base-Backbone interact. energy: -0.206 local terms energy: -162.497705 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -43.967 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: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -458.610723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.610723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.077762 (E_RNA) where: Base-Base interactions energy: -306.568 where: short stacking energy: -130.177 Base-Backbone interact. energy: -0.310 local terms energy: -152.199902 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -33.612 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: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -457.555170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.555170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.297639 (E_RNA) where: Base-Base interactions energy: -313.374 where: short stacking energy: -149.426 Base-Backbone interact. energy: -0.695 local terms energy: -144.229597 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -444.881917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.881917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.108757 (E_RNA) where: Base-Base interactions energy: -302.529 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.327 local terms energy: -142.252850 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -417.926965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.926965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.080071 (E_RNA) where: Base-Base interactions energy: -289.805 where: short stacking energy: -116.785 Base-Backbone interact. energy: -0.394 local terms energy: -127.881848 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -32.080 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: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -430.356729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.356729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.766794 (E_RNA) where: Base-Base interactions energy: -298.654 where: short stacking energy: -124.720 Base-Backbone interact. energy: -0.130 local terms energy: -131.983444 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -32.517 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: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -408.344636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.344636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.125555 (E_RNA) where: Base-Base interactions energy: -285.156 where: short stacking energy: -115.344 Base-Backbone interact. energy: -0.365 local terms energy: -126.604461 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 3.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -400.337163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.337163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.609839 (E_RNA) where: Base-Base interactions energy: -270.473 where: short stacking energy: -116.028 Base-Backbone interact. energy: -0.369 local terms energy: -129.767529 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -29.055 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: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -393.571259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.571259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.422268 (E_RNA) where: Base-Base interactions energy: -264.315 where: short stacking energy: -114.749 Base-Backbone interact. energy: 1.705 local terms energy: -131.811952 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -489.274917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.274917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.602429 (E_RNA) where: Base-Base interactions energy: -338.670 where: short stacking energy: -148.744 Base-Backbone interact. energy: -0.101 local terms energy: -150.831600 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -41.765 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: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -493.199534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.199534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.367966 (E_RNA) where: Base-Base interactions energy: -336.948 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.006 local terms energy: -156.413431 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -43.729 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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -461.722412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.722412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.043757 (E_RNA) where: Base-Base interactions energy: -311.518 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.232 local terms energy: -150.293426 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -464.444963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.444963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.640955 (E_RNA) where: Base-Base interactions energy: -304.832 where: short stacking energy: -136.097 Base-Backbone interact. energy: -0.008 local terms energy: -159.801434 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -39.252 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: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -451.675928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.675928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.418045 (E_RNA) where: Base-Base interactions energy: -307.504 where: short stacking energy: -146.517 Base-Backbone interact. energy: -0.217 local terms energy: -144.696965 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -432.221251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.221251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.538551 (E_RNA) where: Base-Base interactions energy: -292.911 where: short stacking energy: -133.159 Base-Backbone interact. energy: -0.608 local terms energy: -139.019365 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -38.313 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: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -415.331864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.331864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.003296 (E_RNA) where: Base-Base interactions energy: -283.216 where: short stacking energy: -114.751 Base-Backbone interact. energy: -0.133 local terms energy: -132.654256 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -390.528533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.528533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.581094 (E_RNA) where: Base-Base interactions energy: -261.014 where: short stacking energy: -108.764 Base-Backbone interact. energy: -0.348 local terms energy: -132.219172 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -384.582271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.582271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.771753 (E_RNA) where: Base-Base interactions energy: -269.478 where: short stacking energy: -114.298 Base-Backbone interact. energy: -0.896 local terms energy: -118.398067 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 4.189 (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: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -393.856030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.856030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.111592 (E_RNA) where: Base-Base interactions energy: -260.886 where: short stacking energy: -100.314 Base-Backbone interact. energy: -0.851 local terms energy: -132.373882 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -24.194 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: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -499.275341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.275341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.489322 (E_RNA) where: Base-Base interactions energy: -337.186 where: short stacking energy: -154.857 Base-Backbone interact. energy: -0.116 local terms energy: -162.187465 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -481.519799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.519799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.615615 (E_RNA) where: Base-Base interactions energy: -324.937 where: short stacking energy: -152.755 Base-Backbone interact. energy: -0.603 local terms energy: -156.075851 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -44.311 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: 71 Temperature: 1.000000 Total energy: -476.818739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.818739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.124263 (E_RNA) where: Base-Base interactions energy: -313.930 where: short stacking energy: -148.564 Base-Backbone interact. energy: 1.687 local terms energy: -164.880888 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -458.900886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.900886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.261666 (E_RNA) where: Base-Base interactions energy: -314.279 where: short stacking energy: -131.052 Base-Backbone interact. energy: -0.439 local terms energy: -144.544369 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -44.071 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: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -425.160253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.160253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.907670 (E_RNA) where: Base-Base interactions energy: -289.074 where: short stacking energy: -120.007 Base-Backbone interact. energy: -0.103 local terms energy: -136.730368 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -28.747 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: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -461.051321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.051321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.409963 (E_RNA) where: Base-Base interactions energy: -323.285 where: short stacking energy: -138.379 Base-Backbone interact. energy: -0.608 local terms energy: -137.516869 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -37.984 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: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -420.783187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.783187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.965453 (E_RNA) where: Base-Base interactions energy: -290.874 where: short stacking energy: -126.510 Base-Backbone interact. energy: -0.079 local terms energy: -130.012343 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -33.374 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: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -405.047060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.047060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.025345 (E_RNA) where: Base-Base interactions energy: -283.916 where: short stacking energy: -119.869 Base-Backbone interact. energy: -0.492 local terms energy: -124.616550 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -392.138149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.138149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.272972 (E_RNA) where: Base-Base interactions energy: -267.254 where: short stacking energy: -104.848 Base-Backbone interact. energy: -0.707 local terms energy: -124.312164 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -23.869 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: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -379.549321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.549321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.079924 (E_RNA) where: Base-Base interactions energy: -265.406 where: short stacking energy: -105.827 Base-Backbone interact. energy: -0.462 local terms energy: -114.212189 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -488.166924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.166924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.364049 (E_RNA) where: Base-Base interactions energy: -334.775 where: short stacking energy: -149.748 Base-Backbone interact. energy: 1.985 local terms energy: -155.573503 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -39.164 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: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -473.197500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.197500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.506229 (E_RNA) where: Base-Base interactions energy: -317.793 where: short stacking energy: -139.685 Base-Backbone interact. energy: -0.169 local terms energy: -155.544371 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -468.223866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.223866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.585696 (E_RNA) where: Base-Base interactions energy: -313.350 where: short stacking energy: -144.000 Base-Backbone interact. energy: -0.663 local terms energy: -154.572609 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -43.788 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: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -461.045867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.045867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.386767 (E_RNA) where: Base-Base interactions energy: -306.419 where: short stacking energy: -130.701 Base-Backbone interact. energy: -0.801 local terms energy: -154.166720 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -43.062 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: 72 Temperature: 1.100000 Total energy: -459.884324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.884324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.120520 (E_RNA) where: Base-Base interactions energy: -312.249 where: short stacking energy: -133.322 Base-Backbone interact. energy: 0.650 local terms energy: -148.521608 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -36.455 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: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -434.768830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.768830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.933651 (E_RNA) where: Base-Base interactions energy: -306.322 where: short stacking energy: -133.015 Base-Backbone interact. energy: -0.337 local terms energy: -128.273910 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -408.607879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.607879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.348571 (E_RNA) where: Base-Base interactions energy: -279.308 where: short stacking energy: -124.849 Base-Backbone interact. energy: -0.504 local terms energy: -132.536561 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -419.359357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.359357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.699684 (E_RNA) where: Base-Base interactions energy: -291.506 where: short stacking energy: -121.603 Base-Backbone interact. energy: -0.656 local terms energy: -127.537094 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -402.863926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.863926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.315295 (E_RNA) where: Base-Base interactions energy: -283.234 where: short stacking energy: -96.346 Base-Backbone interact. energy: -0.819 local terms energy: -119.262399 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -384.834386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.834386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.112724 (E_RNA) where: Base-Base interactions energy: -277.369 where: short stacking energy: -104.530 Base-Backbone interact. energy: -0.172 local terms energy: -107.572503 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -28.981 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: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -477.970051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.970051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.238328 (E_RNA) where: Base-Base interactions energy: -338.240 where: short stacking energy: -141.272 Base-Backbone interact. energy: -0.295 local terms energy: -139.703398 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -36.907 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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -483.462982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.462982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.547681 (E_RNA) where: Base-Base interactions energy: -328.260 where: short stacking energy: -137.595 Base-Backbone interact. energy: -0.249 local terms energy: -155.038511 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -40.117 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: 73 Temperature: 1.000000 Total energy: -474.410798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.410798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.604518 (E_RNA) where: Base-Base interactions energy: -329.198 where: short stacking energy: -149.844 Base-Backbone interact. energy: -0.081 local terms energy: -145.325346 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -459.881056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.881056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.940933 (E_RNA) where: Base-Base interactions energy: -318.986 where: short stacking energy: -140.270 Base-Backbone interact. energy: -0.009 local terms energy: -140.945609 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -38.676 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: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -437.122360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.122360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.569242 (E_RNA) where: Base-Base interactions energy: -292.818 where: short stacking energy: -132.687 Base-Backbone interact. energy: -0.222 local terms energy: -144.529018 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -40.462 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -418.369769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.369769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.957842 (E_RNA) where: Base-Base interactions energy: -295.960 where: short stacking energy: -124.436 Base-Backbone interact. energy: -0.362 local terms energy: -125.635768 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 3.588 (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: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -429.809292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.809292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.093302 (E_RNA) where: Base-Base interactions energy: -290.677 where: short stacking energy: -130.148 Base-Backbone interact. energy: -0.468 local terms energy: -138.948410 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -32.958 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -393.728851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.728851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.945847 (E_RNA) where: Base-Base interactions energy: -258.605 where: short stacking energy: -96.127 Base-Backbone interact. energy: -0.785 local terms energy: -134.555869 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -397.836367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.836367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.373272 (E_RNA) where: Base-Base interactions energy: -279.901 where: short stacking energy: -111.347 Base-Backbone interact. energy: 2.394 local terms energy: -120.865914 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -386.942542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.942542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.815545 (E_RNA) where: Base-Base interactions energy: -266.885 where: short stacking energy: -106.723 Base-Backbone interact. energy: -0.197 local terms energy: -120.733246 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -33.104 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: 74 Temperature: 0.900000 Total energy: -505.245928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.245928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.470948 (E_RNA) where: Base-Base interactions energy: -344.841 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.335 local terms energy: -160.294893 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -40.784 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: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -480.382526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.382526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.612692 (E_RNA) where: Base-Base interactions energy: -329.370 where: short stacking energy: -143.295 Base-Backbone interact. energy: 0.334 local terms energy: -151.576043 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -40.881 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: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -466.254100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.254100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.473683 (E_RNA) where: Base-Base interactions energy: -306.222 where: short stacking energy: -144.183 Base-Backbone interact. energy: -0.055 local terms energy: -160.197132 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -39.244 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: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -455.311796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.311796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.629018 (E_RNA) where: Base-Base interactions energy: -302.154 where: short stacking energy: -133.758 Base-Backbone interact. energy: -0.003 local terms energy: -153.472800 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -37.366 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: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -420.714073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.714073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.509256 (E_RNA) where: Base-Base interactions energy: -285.726 where: short stacking energy: -118.170 Base-Backbone interact. energy: 0.062 local terms energy: -137.845245 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -442.793389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.793389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.233621 (E_RNA) where: Base-Base interactions energy: -298.730 where: short stacking energy: -137.307 Base-Backbone interact. energy: -0.832 local terms energy: -143.671848 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -417.977579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.977579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.493716 (E_RNA) where: Base-Base interactions energy: -288.067 where: short stacking energy: -127.451 Base-Backbone interact. energy: -0.283 local terms energy: -130.143799 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -406.586877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.586877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.716478 (E_RNA) where: Base-Base interactions energy: -283.436 where: short stacking energy: -121.666 Base-Backbone interact. energy: -0.069 local terms energy: -123.211712 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -27.864 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: 74 Temperature: 1.300000 Total energy: -409.442373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.442373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.077686 (E_RNA) where: Base-Base interactions energy: -278.959 where: short stacking energy: -123.902 Base-Backbone interact. energy: 2.718 local terms energy: -133.836714 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -31.195 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -389.623705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.623705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.706743 (E_RNA) where: Base-Base interactions energy: -257.678 where: short stacking energy: -108.279 Base-Backbone interact. energy: -0.708 local terms energy: -131.319929 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -27.617 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: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -512.550629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.550629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.402015 (E_RNA) where: Base-Base interactions energy: -347.449 where: short stacking energy: -148.667 Base-Backbone interact. energy: -0.728 local terms energy: -165.225324 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -473.907240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.907240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.979800 (E_RNA) where: Base-Base interactions energy: -325.065 where: short stacking energy: -145.835 Base-Backbone interact. energy: 1.032 local terms energy: -149.947500 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -38.538 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: 75 Temperature: 1.000000 Total energy: -457.451189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.451189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.652770 (E_RNA) where: Base-Base interactions energy: -310.347 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.792 local terms energy: -146.514420 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -471.891557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.891557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.128894 (E_RNA) where: Base-Base interactions energy: -318.047 where: short stacking energy: -136.793 Base-Backbone interact. energy: -0.790 local terms energy: -153.291421 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -444.424740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.424740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.380277 (E_RNA) where: Base-Base interactions energy: -301.212 where: short stacking energy: -139.347 Base-Backbone interact. energy: -0.038 local terms energy: -146.130593 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -435.339142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.339142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.716241 (E_RNA) where: Base-Base interactions energy: -295.730 where: short stacking energy: -128.169 Base-Backbone interact. energy: -1.526 local terms energy: -138.460137 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -409.414405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.414405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.853906 (E_RNA) where: Base-Base interactions energy: -284.028 where: short stacking energy: -126.645 Base-Backbone interact. energy: -0.126 local terms energy: -125.699954 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -37.768 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: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -420.654995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.654995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.069501 (E_RNA) where: Base-Base interactions energy: -277.021 where: short stacking energy: -118.042 Base-Backbone interact. energy: -0.888 local terms energy: -143.160462 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -38.779 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: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -389.507242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.507242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.849756 (E_RNA) where: Base-Base interactions energy: -259.100 where: short stacking energy: -111.126 Base-Backbone interact. energy: -0.576 local terms energy: -130.174072 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -35.717 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: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -409.088181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.088181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.355419 (E_RNA) where: Base-Base interactions energy: -279.685 where: short stacking energy: -124.112 Base-Backbone interact. energy: -0.308 local terms energy: -130.362564 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -507.323012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.323012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.522084 (E_RNA) where: Base-Base interactions energy: -344.856 where: short stacking energy: -154.605 Base-Backbone interact. energy: -0.024 local terms energy: -162.641877 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -467.551742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.551742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.980753 (E_RNA) where: Base-Base interactions energy: -312.952 where: short stacking energy: -138.110 Base-Backbone interact. energy: -0.343 local terms energy: -154.685908 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -482.285618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.285618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.288993 (E_RNA) where: Base-Base interactions energy: -321.959 where: short stacking energy: -144.686 Base-Backbone interact. energy: 0.925 local terms energy: -161.255243 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -45.372 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: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -460.460011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.460011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.059906 (E_RNA) where: Base-Base interactions energy: -317.127 where: short stacking energy: -151.535 Base-Backbone interact. energy: 1.128 local terms energy: -145.060763 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -428.880431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.880431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.069398 (E_RNA) where: Base-Base interactions energy: -290.922 where: short stacking energy: -133.834 Base-Backbone interact. energy: -0.160 local terms energy: -140.987324 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 3.189 (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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -425.918054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.918054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.986572 (E_RNA) where: Base-Base interactions energy: -288.768 where: short stacking energy: -124.210 Base-Backbone interact. energy: -0.620 local terms energy: -136.598348 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -37.844 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: 76 Temperature: 1.200000 Total energy: -426.169499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.169499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.089846 (E_RNA) where: Base-Base interactions energy: -288.535 where: short stacking energy: -124.913 Base-Backbone interact. energy: -0.535 local terms energy: -138.019441 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -32.723 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: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -413.410672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.410672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.776423 (E_RNA) where: Base-Base interactions energy: -267.476 where: short stacking energy: -106.790 Base-Backbone interact. energy: -1.327 local terms energy: -144.972882 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -34.815 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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -405.985279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.985279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.373276 (E_RNA) where: Base-Base interactions energy: -276.658 where: short stacking energy: -125.530 Base-Backbone interact. energy: -0.549 local terms energy: -129.166761 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -33.629 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: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -382.991291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.991291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.125304 (E_RNA) where: Base-Base interactions energy: -278.710 where: short stacking energy: -105.390 Base-Backbone interact. energy: -0.328 local terms energy: -104.087552 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -25.676 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: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -516.617966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.617966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.088488 (E_RNA) where: Base-Base interactions energy: -354.777 where: short stacking energy: -158.076 Base-Backbone interact. energy: -0.285 local terms energy: -162.026600 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -476.416710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.416710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.863740 (E_RNA) where: Base-Base interactions energy: -322.721 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.084 local terms energy: -154.058758 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -42.739 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: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -465.920710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.920710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.212929 (E_RNA) where: Base-Base interactions energy: -314.125 where: short stacking energy: -137.334 Base-Backbone interact. energy: -0.136 local terms energy: -151.952174 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -444.037878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.037878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.708273 (E_RNA) where: Base-Base interactions energy: -295.196 where: short stacking energy: -131.783 Base-Backbone interact. energy: -0.663 local terms energy: -150.849860 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 2.670 (S_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: -440.452848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.452848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.138457 (E_RNA) where: Base-Base interactions energy: -307.970 where: short stacking energy: -141.192 Base-Backbone interact. energy: -0.252 local terms energy: -132.916603 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -451.651063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.651063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.731027 (E_RNA) where: Base-Base interactions energy: -302.938 where: short stacking energy: -142.935 Base-Backbone interact. energy: 0.978 local terms energy: -149.770663 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -427.896419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.896419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.024437 (E_RNA) where: Base-Base interactions energy: -297.413 where: short stacking energy: -128.834 Base-Backbone interact. energy: -1.336 local terms energy: -129.275392 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -42.447 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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -413.122651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.122651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.972558 (E_RNA) where: Base-Base interactions energy: -283.520 where: short stacking energy: -120.302 Base-Backbone interact. energy: -0.075 local terms energy: -130.378179 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -412.612050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.612050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.789091 (E_RNA) where: Base-Base interactions energy: -277.288 where: short stacking energy: -110.796 Base-Backbone interact. energy: -0.343 local terms energy: -135.158370 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -32.491 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: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -390.383705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.383705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.188786 (E_RNA) where: Base-Base interactions energy: -268.927 where: short stacking energy: -115.122 Base-Backbone interact. energy: -0.056 local terms energy: -122.206714 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -496.223669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.223669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.285145 (E_RNA) where: Base-Base interactions energy: -326.772 where: short stacking energy: -156.341 Base-Backbone interact. energy: -1.130 local terms energy: -168.383016 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -43.477 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -507.253520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.253520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.563714 (E_RNA) where: Base-Base interactions energy: -341.160 where: short stacking energy: -142.827 Base-Backbone interact. energy: -0.141 local terms energy: -166.263054 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -39.561 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -465.697868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.697868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.398699 (E_RNA) where: Base-Base interactions energy: -307.378 where: short stacking energy: -150.314 Base-Backbone interact. energy: -1.130 local terms energy: -160.890113 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 3.701 (S_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: 78 Temperature: 1.050000 Total energy: -456.230111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.230111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.365882 (E_RNA) where: Base-Base interactions energy: -321.277 where: short stacking energy: -138.073 Base-Backbone interact. energy: -0.298 local terms energy: -134.790948 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -32.822 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: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -437.334210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.334210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.591408 (E_RNA) where: Base-Base interactions energy: -295.233 where: short stacking energy: -123.343 Base-Backbone interact. energy: -0.232 local terms energy: -142.126633 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -36.506 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: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -445.823400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.823400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.190922 (E_RNA) where: Base-Base interactions energy: -303.465 where: short stacking energy: -130.780 Base-Backbone interact. energy: -0.993 local terms energy: -141.733860 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -410.023913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.023913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.282890 (E_RNA) where: Base-Base interactions energy: -274.725 where: short stacking energy: -115.416 Base-Backbone interact. energy: -0.158 local terms energy: -135.400366 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -422.249038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.249038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.641665 (E_RNA) where: Base-Base interactions energy: -290.377 where: short stacking energy: -124.903 Base-Backbone interact. energy: -0.676 local terms energy: -131.588689 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -400.311734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.311734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.600008 (E_RNA) where: Base-Base interactions energy: -258.670 where: short stacking energy: -108.682 Base-Backbone interact. energy: -0.166 local terms energy: -141.764121 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -28.142 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -375.467167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.467167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.046965 (E_RNA) where: Base-Base interactions energy: -249.578 where: short stacking energy: -97.334 Base-Backbone interact. energy: -0.073 local terms energy: -126.395997 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -25.987 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: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -483.608920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.608920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.093234 (E_RNA) where: Base-Base interactions energy: -316.418 where: short stacking energy: -144.654 Base-Backbone interact. energy: -0.082 local terms energy: -167.593000 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -42.596 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: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -501.043157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.043157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.427781 (E_RNA) where: Base-Base interactions energy: -357.664 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.656 local terms energy: -143.107662 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -462.274311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.274311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.913342 (E_RNA) where: Base-Base interactions energy: -312.519 where: short stacking energy: -145.147 Base-Backbone interact. energy: -0.648 local terms energy: -152.746500 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -440.639258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.639258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.662448 (E_RNA) where: Base-Base interactions energy: -298.346 where: short stacking energy: -130.785 Base-Backbone interact. energy: 0.349 local terms energy: -142.665410 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -41.797 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: 79 Temperature: 1.100000 Total energy: -452.488126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.488126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.656998 (E_RNA) where: Base-Base interactions energy: -316.862 where: short stacking energy: -138.553 Base-Backbone interact. energy: -0.133 local terms energy: -135.661590 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -32.519 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: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -436.061128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.061128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.550120 (E_RNA) where: Base-Base interactions energy: -292.719 where: short stacking energy: -132.362 Base-Backbone interact. energy: -0.165 local terms energy: -143.666371 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -419.203897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.203897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.637294 (E_RNA) where: Base-Base interactions energy: -294.785 where: short stacking energy: -126.728 Base-Backbone interact. energy: -0.274 local terms energy: -124.579008 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -403.698866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.698866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.130338 (E_RNA) where: Base-Base interactions energy: -272.870 where: short stacking energy: -108.095 Base-Backbone interact. energy: -0.312 local terms energy: -130.947950 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -33.607 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: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -390.057844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.057844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.253908 (E_RNA) where: Base-Base interactions energy: -272.067 where: short stacking energy: -122.497 Base-Backbone interact. energy: -0.393 local terms energy: -117.793887 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -29.534 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: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -388.002368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.002368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.466089 (E_RNA) where: Base-Base interactions energy: -270.222 where: short stacking energy: -107.573 Base-Backbone interact. energy: -0.544 local terms energy: -117.699672 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -25.203 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: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -499.099427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.099427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.355988 (E_RNA) where: Base-Base interactions energy: -341.577 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.260 local terms energy: -157.519414 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -495.903421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.903421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.042231 (E_RNA) where: Base-Base interactions energy: -345.674 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.268 local terms energy: -150.099694 where: bonds (distance) C4'-P energy: -32.525 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -40.630 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -472.330710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.330710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.033250 (E_RNA) where: Base-Base interactions energy: -319.098 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.010 local terms energy: -156.925378 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -458.502362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.502362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.640870 (E_RNA) where: Base-Base interactions energy: -307.839 where: short stacking energy: -136.334 Base-Backbone interact. energy: -0.073 local terms energy: -150.728627 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -35.973 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: 80 Temperature: 1.100000 Total energy: -419.459982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.459982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.632773 (E_RNA) where: Base-Base interactions energy: -284.449 where: short stacking energy: -123.096 Base-Backbone interact. energy: -1.173 local terms energy: -134.010738 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -30.708 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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -444.749978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.749978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.924395 (E_RNA) where: Base-Base interactions energy: -306.598 where: short stacking energy: -131.446 Base-Backbone interact. energy: -0.156 local terms energy: -138.170817 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -427.442431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.442431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.681291 (E_RNA) where: Base-Base interactions energy: -306.064 where: short stacking energy: -134.008 Base-Backbone interact. energy: 1.250 local terms energy: -122.866876 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -38.740 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: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -410.027194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.027194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.131046 (E_RNA) where: Base-Base interactions energy: -276.051 where: short stacking energy: -109.222 Base-Backbone interact. energy: -1.013 local terms energy: -133.067347 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -26.495 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: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -393.199935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.199935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.608580 (E_RNA) where: Base-Base interactions energy: -266.647 where: short stacking energy: -109.094 Base-Backbone interact. energy: -0.106 local terms energy: -126.855823 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -32.515 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -381.090392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.090392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.086397 (E_RNA) where: Base-Base interactions energy: -254.337 where: short stacking energy: -98.076 Base-Backbone interact. energy: -0.192 local terms energy: -127.558027 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -28.900 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: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -510.491032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.491032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.588473 (E_RNA) where: Base-Base interactions energy: -353.808 where: short stacking energy: -149.079 Base-Backbone interact. energy: -0.338 local terms energy: -156.442271 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -508.286350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.286350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.644509 (E_RNA) where: Base-Base interactions energy: -350.258 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.079 local terms energy: -158.307674 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -453.236642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.236642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.776879 (E_RNA) where: Base-Base interactions energy: -296.962 where: short stacking energy: -140.475 Base-Backbone interact. energy: -0.631 local terms energy: -159.183766 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 3.540 (S_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: 81 Temperature: 1.050000 Total energy: -448.001632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.001632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.033843 (E_RNA) where: Base-Base interactions energy: -304.441 where: short stacking energy: -131.999 Base-Backbone interact. energy: 0.469 local terms energy: -144.061752 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -34.750 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: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -452.317862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.317862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.346923 (E_RNA) where: Base-Base interactions energy: -318.553 where: short stacking energy: -137.080 Base-Backbone interact. energy: -0.632 local terms energy: -133.161594 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -34.756 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: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -434.749738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.749738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.593458 (E_RNA) where: Base-Base interactions energy: -282.258 where: short stacking energy: -131.106 Base-Backbone interact. energy: -0.225 local terms energy: -153.109494 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -33.581 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: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -419.583742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.583742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.836451 (E_RNA) where: Base-Base interactions energy: -303.800 where: short stacking energy: -129.844 Base-Backbone interact. energy: 0.046 local terms energy: -116.083079 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -33.675 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: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -430.948478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.948478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.593579 (E_RNA) where: Base-Base interactions energy: -290.988 where: short stacking energy: -134.031 Base-Backbone interact. energy: -0.290 local terms energy: -140.315940 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -36.346 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: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -394.452996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.452996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.797288 (E_RNA) where: Base-Base interactions energy: -292.125 where: short stacking energy: -128.438 Base-Backbone interact. energy: -0.082 local terms energy: -102.590483 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -28.388 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: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -377.087436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.087436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.329405 (E_RNA) where: Base-Base interactions energy: -263.874 where: short stacking energy: -104.036 Base-Backbone interact. energy: -0.226 local terms energy: -113.229304 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -29.098 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: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -516.213782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.213782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.436351 (E_RNA) where: Base-Base interactions energy: -349.730 where: short stacking energy: -152.486 Base-Backbone interact. energy: 0.031 local terms energy: -166.737026 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -477.970000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.970000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.105394 (E_RNA) where: Base-Base interactions energy: -328.699 where: short stacking energy: -147.966 Base-Backbone interact. energy: -0.160 local terms energy: -149.246392 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -447.275452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.275452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.817289 (E_RNA) where: Base-Base interactions energy: -306.189 where: short stacking energy: -130.755 Base-Backbone interact. energy: -0.614 local terms energy: -141.013930 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -461.423016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.423016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.343179 (E_RNA) where: Base-Base interactions energy: -306.021 where: short stacking energy: -140.079 Base-Backbone interact. energy: -0.006 local terms energy: -158.316383 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -443.076516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.076516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.196046 (E_RNA) where: Base-Base interactions energy: -308.405 where: short stacking energy: -132.462 Base-Backbone interact. energy: -0.533 local terms energy: -134.257275 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -31.573 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: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -425.452946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.452946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.806730 (E_RNA) where: Base-Base interactions energy: -280.538 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.022 local terms energy: -145.247222 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -35.965 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: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -437.255079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.255079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.601380 (E_RNA) where: Base-Base interactions energy: -295.226 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.514 local terms energy: -141.862093 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -33.563 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: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -420.839299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.839299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.643892 (E_RNA) where: Base-Base interactions energy: -294.414 where: short stacking energy: -131.379 Base-Backbone interact. energy: -0.457 local terms energy: -126.772589 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -379.359212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.359212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.315172 (E_RNA) where: Base-Base interactions energy: -260.128 where: short stacking energy: -117.011 Base-Backbone interact. energy: -0.319 local terms energy: -125.867931 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -389.400254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.400254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.904115 (E_RNA) where: Base-Base interactions energy: -271.271 where: short stacking energy: -107.523 Base-Backbone interact. energy: 0.491 local terms energy: -119.124088 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -23.911 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: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -523.316030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.316030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.333081 (E_RNA) where: Base-Base interactions energy: -358.599 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.351 local terms energy: -164.383005 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -45.980 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: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -484.361611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.361611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.638681 (E_RNA) where: Base-Base interactions energy: -326.945 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.270 local terms energy: -157.423319 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -41.012 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: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -457.001995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.001995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.135590 (E_RNA) where: Base-Base interactions energy: -310.654 where: short stacking energy: -133.591 Base-Backbone interact. energy: -0.133 local terms energy: -146.348499 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -455.486666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.486666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.559356 (E_RNA) where: Base-Base interactions energy: -317.394 where: short stacking energy: -138.177 Base-Backbone interact. energy: -0.086 local terms energy: -142.079059 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -449.430270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.430270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.549805 (E_RNA) where: Base-Base interactions energy: -305.038 where: short stacking energy: -135.947 Base-Backbone interact. energy: 0.111 local terms energy: -144.622786 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -35.937 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: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -432.638948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.638948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.214390 (E_RNA) where: Base-Base interactions energy: -282.062 where: short stacking energy: -117.255 Base-Backbone interact. energy: -0.541 local terms energy: -150.611173 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -38.151 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -419.055717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.055717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.431078 (E_RNA) where: Base-Base interactions energy: -295.638 where: short stacking energy: -131.120 Base-Backbone interact. energy: -0.772 local terms energy: -123.021184 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -35.416 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: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -388.328530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.328530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.367262 (E_RNA) where: Base-Base interactions energy: -257.840 where: short stacking energy: -118.502 Base-Backbone interact. energy: -0.121 local terms energy: -130.405872 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -33.901 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: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -401.919037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.919037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.202667 (E_RNA) where: Base-Base interactions energy: -276.588 where: short stacking energy: -117.134 Base-Backbone interact. energy: -0.081 local terms energy: -125.534390 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -29.259 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: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -390.974198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.974198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.198050 (E_RNA) where: Base-Base interactions energy: -267.146 where: short stacking energy: -110.143 Base-Backbone interact. energy: -0.658 local terms energy: -123.394011 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -30.122 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: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -518.862487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.862487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.230805 (E_RNA) where: Base-Base interactions energy: -352.854 where: short stacking energy: -149.286 Base-Backbone interact. energy: -0.492 local terms energy: -165.885398 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -474.786883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.786883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.869887 (E_RNA) where: Base-Base interactions energy: -315.077 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.053 local terms energy: -159.739607 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -455.837929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.837929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.004622 (E_RNA) where: Base-Base interactions energy: -310.742 where: short stacking energy: -126.241 Base-Backbone interact. energy: -0.516 local terms energy: -144.746127 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -450.977203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.977203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.088021 (E_RNA) where: Base-Base interactions energy: -300.100 where: short stacking energy: -138.352 Base-Backbone interact. energy: 0.467 local terms energy: -154.454975 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -451.371363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.371363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.973855 (E_RNA) where: Base-Base interactions energy: -300.835 where: short stacking energy: -143.247 Base-Backbone interact. energy: -0.035 local terms energy: -151.103882 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -427.336288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.336288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.939359 (E_RNA) where: Base-Base interactions energy: -290.501 where: short stacking energy: -124.162 Base-Backbone interact. energy: -0.717 local terms energy: -136.721329 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -420.254547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.254547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.720123 (E_RNA) where: Base-Base interactions energy: -292.292 where: short stacking energy: -126.621 Base-Backbone interact. energy: -0.097 local terms energy: -128.331373 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -31.384 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: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -399.350283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.350283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.204708 (E_RNA) where: Base-Base interactions energy: -262.152 where: short stacking energy: -116.248 Base-Backbone interact. energy: -0.279 local terms energy: -137.772798 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: 0.854 (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: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -404.818114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.818114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.013013 (E_RNA) where: Base-Base interactions energy: -280.431 where: short stacking energy: -111.740 Base-Backbone interact. energy: -1.441 local terms energy: -123.141026 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -33.718 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: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -380.132331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.132331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.914027 (E_RNA) where: Base-Base interactions energy: -264.914 where: short stacking energy: -118.020 Base-Backbone interact. energy: 0.166 local terms energy: -116.165587 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -29.453 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: 85 Temperature: 0.900000 Total energy: -509.780279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.780279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.881086 (E_RNA) where: Base-Base interactions energy: -352.100 where: short stacking energy: -139.207 Base-Backbone interact. energy: -0.389 local terms energy: -157.392178 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -39.120 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: 85 Temperature: 0.950000 Total energy: -479.954548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.954548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.210098 (E_RNA) where: Base-Base interactions energy: -324.384 where: short stacking energy: -155.831 Base-Backbone interact. energy: 0.506 local terms energy: -156.331842 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -448.016939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.016939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.109860 (E_RNA) where: Base-Base interactions energy: -301.670 where: short stacking energy: -127.958 Base-Backbone interact. energy: -0.398 local terms energy: -146.042005 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -30.275 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: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -427.005498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.005498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.590448 (E_RNA) where: Base-Base interactions energy: -285.431 where: short stacking energy: -125.877 Base-Backbone interact. energy: -0.254 local terms energy: -141.905573 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -445.101205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.101205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.237989 (E_RNA) where: Base-Base interactions energy: -299.803 where: short stacking energy: -138.911 Base-Backbone interact. energy: -0.921 local terms energy: -152.513877 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 8.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -430.706890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.706890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.131785 (E_RNA) where: Base-Base interactions energy: -288.947 where: short stacking energy: -130.161 Base-Backbone interact. energy: 0.276 local terms energy: -142.461238 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -419.424192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.424192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.677235 (E_RNA) where: Base-Base interactions energy: -286.162 where: short stacking energy: -125.195 Base-Backbone interact. energy: -0.267 local terms energy: -133.248856 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -29.643 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: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -415.646130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.646130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.162736 (E_RNA) where: Base-Base interactions energy: -283.445 where: short stacking energy: -121.395 Base-Backbone interact. energy: -0.209 local terms energy: -132.509028 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -402.464933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.464933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.632581 (E_RNA) where: Base-Base interactions energy: -279.069 where: short stacking energy: -124.554 Base-Backbone interact. energy: 0.729 local terms energy: -124.292573 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -28.720 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: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -383.633579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.633579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.211315 (E_RNA) where: Base-Base interactions energy: -260.020 where: short stacking energy: -111.466 Base-Backbone interact. energy: 0.239 local terms energy: -124.430227 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -30.418 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: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -507.357916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.357916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.543183 (E_RNA) where: Base-Base interactions energy: -356.216 where: short stacking energy: -141.915 Base-Backbone interact. energy: -0.185 local terms energy: -151.141897 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -480.656685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.656685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.796348 (E_RNA) where: Base-Base interactions energy: -321.830 where: short stacking energy: -151.015 Base-Backbone interact. energy: -0.555 local terms energy: -158.410828 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -41.204 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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -462.206199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.206199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.433991 (E_RNA) where: Base-Base interactions energy: -312.185 where: short stacking energy: -127.198 Base-Backbone interact. energy: 0.673 local terms energy: -150.921934 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -441.410337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.410337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.523674 (E_RNA) where: Base-Base interactions energy: -300.227 where: short stacking energy: -115.352 Base-Backbone interact. energy: -0.170 local terms energy: -141.127269 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -30.080 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: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -439.950061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.950061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.419628 (E_RNA) where: Base-Base interactions energy: -309.165 where: short stacking energy: -144.374 Base-Backbone interact. energy: -0.458 local terms energy: -130.796730 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -433.954446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.954446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.686656 (E_RNA) where: Base-Base interactions energy: -285.172 where: short stacking energy: -124.946 Base-Backbone interact. energy: -0.041 local terms energy: -152.473296 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -438.441139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.441139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.697385 (E_RNA) where: Base-Base interactions energy: -300.456 where: short stacking energy: -121.412 Base-Backbone interact. energy: -0.577 local terms energy: -137.664174 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -36.993 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -432.693012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.693012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.987826 (E_RNA) where: Base-Base interactions energy: -279.967 where: short stacking energy: -121.991 Base-Backbone interact. energy: -0.432 local terms energy: -152.589041 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -403.793920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.793920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.685833 (E_RNA) where: Base-Base interactions energy: -276.384 where: short stacking energy: -107.041 Base-Backbone interact. energy: -0.342 local terms energy: -127.959933 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -32.578 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: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -395.895226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.895226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.710578 (E_RNA) where: Base-Base interactions energy: -264.645 where: short stacking energy: -110.793 Base-Backbone interact. energy: -0.848 local terms energy: -131.217576 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -30.996 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: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -511.009744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.009744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.458334 (E_RNA) where: Base-Base interactions energy: -351.601 where: short stacking energy: -141.329 Base-Backbone interact. energy: -1.372 local terms energy: -158.485580 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -462.518418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.518418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.757477 (E_RNA) where: Base-Base interactions energy: -296.485 where: short stacking energy: -127.298 Base-Backbone interact. energy: -0.210 local terms energy: -166.062946 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -37.082 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: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -454.344765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.344765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.620703 (E_RNA) where: Base-Base interactions energy: -303.937 where: short stacking energy: -131.854 Base-Backbone interact. energy: -0.278 local terms energy: -150.405804 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -461.532161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.532161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.851764 (E_RNA) where: Base-Base interactions energy: -320.726 where: short stacking energy: -138.871 Base-Backbone interact. energy: -0.174 local terms energy: -140.951833 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -37.301 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: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -441.431290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.431290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.917329 (E_RNA) where: Base-Base interactions energy: -296.495 where: short stacking energy: -132.376 Base-Backbone interact. energy: -2.230 local terms energy: -143.192764 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -35.526 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: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -423.699011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.699011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.185112 (E_RNA) where: Base-Base interactions energy: -288.713 where: short stacking energy: -121.862 Base-Backbone interact. energy: -0.934 local terms energy: -134.538788 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -428.500607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.500607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.553646 (E_RNA) where: Base-Base interactions energy: -291.756 where: short stacking energy: -127.292 Base-Backbone interact. energy: 0.307 local terms energy: -141.104270 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 4.053 (S_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: 87 Temperature: 1.250000 Total energy: -416.119362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.119362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.688636 (E_RNA) where: Base-Base interactions energy: -290.320 where: short stacking energy: -128.085 Base-Backbone interact. energy: 0.370 local terms energy: -126.738501 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -410.192161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.192161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.400716 (E_RNA) where: Base-Base interactions energy: -277.664 where: short stacking energy: -120.066 Base-Backbone interact. energy: 0.306 local terms energy: -133.043060 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -385.427043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.427043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.950952 (E_RNA) where: Base-Base interactions energy: -267.380 where: short stacking energy: -117.317 Base-Backbone interact. energy: -0.083 local terms energy: -118.487809 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -27.901 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: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -486.942998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.942998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.103276 (E_RNA) where: Base-Base interactions energy: -332.239 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.035 local terms energy: -154.829112 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -42.960 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: 88 Temperature: 0.950000 Total energy: -505.232820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.232820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.589823 (E_RNA) where: Base-Base interactions energy: -348.715 where: short stacking energy: -143.719 Base-Backbone interact. energy: 0.708 local terms energy: -157.582383 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -41.901 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: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -464.592778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.592778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.877459 (E_RNA) where: Base-Base interactions energy: -307.392 where: short stacking energy: -126.969 Base-Backbone interact. energy: 0.271 local terms energy: -157.756745 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -446.734139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.734139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.903301 (E_RNA) where: Base-Base interactions energy: -299.994 where: short stacking energy: -123.298 Base-Backbone interact. energy: 0.442 local terms energy: -147.351580 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -464.936777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.936777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.061698 (E_RNA) where: Base-Base interactions energy: -306.601 where: short stacking energy: -139.844 Base-Backbone interact. energy: -0.199 local terms energy: -158.261857 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -42.214 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: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -436.851855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.851855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.122574 (E_RNA) where: Base-Base interactions energy: -300.651 where: short stacking energy: -126.694 Base-Backbone interact. energy: -0.443 local terms energy: -136.028845 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -428.576502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.576502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.168249 (E_RNA) where: Base-Base interactions energy: -290.268 where: short stacking energy: -140.627 Base-Backbone interact. energy: -0.631 local terms energy: -141.269503 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -41.944 Dist. restrs. and SS energy: 3.592 (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: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -400.759560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.759560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.181875 (E_RNA) where: Base-Base interactions energy: -275.482 where: short stacking energy: -114.112 Base-Backbone interact. energy: -0.182 local terms energy: -125.518229 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -405.776855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.776855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.626555 (E_RNA) where: Base-Base interactions energy: -276.277 where: short stacking energy: -118.771 Base-Backbone interact. energy: -0.259 local terms energy: -130.090925 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -31.001 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -390.179194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.179194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.487280 (E_RNA) where: Base-Base interactions energy: -265.063 where: short stacking energy: -118.043 Base-Backbone interact. energy: -0.062 local terms energy: -125.362127 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -29.902 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -487.442746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.442746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.688959 (E_RNA) where: Base-Base interactions energy: -331.748 where: short stacking energy: -147.873 Base-Backbone interact. energy: -0.510 local terms energy: -155.430996 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -40.030 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: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -489.990009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.990009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.205744 (E_RNA) where: Base-Base interactions energy: -330.764 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.742 local terms energy: -158.699393 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -41.839 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: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -457.114955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.114955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.177908 (E_RNA) where: Base-Base interactions energy: -307.293 where: short stacking energy: -128.382 Base-Backbone interact. energy: -0.231 local terms energy: -149.653880 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -39.138 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: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -457.952303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.952303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.236787 (E_RNA) where: Base-Base interactions energy: -313.195 where: short stacking energy: -138.103 Base-Backbone interact. energy: -0.597 local terms energy: -144.444597 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -442.423234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.423234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.637444 (E_RNA) where: Base-Base interactions energy: -305.010 where: short stacking energy: -123.709 Base-Backbone interact. energy: 0.143 local terms energy: -137.769888 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -34.418 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: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -452.246181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.246181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.513705 (E_RNA) where: Base-Base interactions energy: -305.344 where: short stacking energy: -137.241 Base-Backbone interact. energy: 0.581 local terms energy: -150.750583 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -422.043342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.043342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.094991 (E_RNA) where: Base-Base interactions energy: -290.059 where: short stacking energy: -124.217 Base-Backbone interact. energy: -0.010 local terms energy: -132.026403 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -34.599 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: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -406.653105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.653105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.899528 (E_RNA) where: Base-Base interactions energy: -285.052 where: short stacking energy: -120.613 Base-Backbone interact. energy: 2.400 local terms energy: -124.247455 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -403.446020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.446020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.596118 (E_RNA) where: Base-Base interactions energy: -282.786 where: short stacking energy: -113.616 Base-Backbone interact. energy: -0.131 local terms energy: -120.679512 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -29.366 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: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -395.164964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.164964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.325853 (E_RNA) where: Base-Base interactions energy: -270.645 where: short stacking energy: -114.692 Base-Backbone interact. energy: -0.063 local terms energy: -124.617194 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -34.197 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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -488.126529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.126529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.366358 (E_RNA) where: Base-Base interactions energy: -330.350 where: short stacking energy: -150.756 Base-Backbone interact. energy: -0.004 local terms energy: -158.012136 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -469.462648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.462648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.570616 (E_RNA) where: Base-Base interactions energy: -314.113 where: short stacking energy: -137.755 Base-Backbone interact. energy: -0.167 local terms energy: -155.291377 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -36.954 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: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -461.159242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.159242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.354381 (E_RNA) where: Base-Base interactions energy: -311.410 where: short stacking energy: -138.673 Base-Backbone interact. energy: -0.159 local terms energy: -149.785609 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -37.637 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -442.344705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.344705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.400077 (E_RNA) where: Base-Base interactions energy: -301.295 where: short stacking energy: -131.321 Base-Backbone interact. energy: -0.123 local terms energy: -140.982195 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -37.585 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: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -456.953374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.953374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.602731 (E_RNA) where: Base-Base interactions energy: -311.637 where: short stacking energy: -137.450 Base-Backbone interact. energy: -0.056 local terms energy: -148.909734 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 3.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -435.315889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.315889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.749142 (E_RNA) where: Base-Base interactions energy: -293.093 where: short stacking energy: -123.141 Base-Backbone interact. energy: -0.563 local terms energy: -142.093500 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -35.892 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: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -425.612598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.612598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.673075 (E_RNA) where: Base-Base interactions energy: -288.556 where: short stacking energy: -120.171 Base-Backbone interact. energy: -0.409 local terms energy: -136.708178 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -33.203 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: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -407.521675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.521675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.845111 (E_RNA) where: Base-Base interactions energy: -272.954 where: short stacking energy: -109.442 Base-Backbone interact. energy: 1.318 local terms energy: -136.208869 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -404.572873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.572873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.950749 (E_RNA) where: Base-Base interactions energy: -277.107 where: short stacking energy: -115.956 Base-Backbone interact. energy: -0.606 local terms energy: -127.237269 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -30.927 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: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -399.761395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.761395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.126345 (E_RNA) where: Base-Base interactions energy: -275.332 where: short stacking energy: -106.201 Base-Backbone interact. energy: -0.496 local terms energy: -124.297875 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -492.694814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.694814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.882541 (E_RNA) where: Base-Base interactions energy: -324.860 where: short stacking energy: -142.589 Base-Backbone interact. energy: -2.598 local terms energy: -165.424701 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -44.918 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: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -473.987689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.987689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.180812 (E_RNA) where: Base-Base interactions energy: -316.874 where: short stacking energy: -142.033 Base-Backbone interact. energy: -0.133 local terms energy: -157.174168 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -37.628 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: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -471.349753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.349753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.474087 (E_RNA) where: Base-Base interactions energy: -317.951 where: short stacking energy: -141.757 Base-Backbone interact. energy: 2.746 local terms energy: -156.269310 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -459.355084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.355084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.786666 (E_RNA) where: Base-Base interactions energy: -311.946 where: short stacking energy: -135.242 Base-Backbone interact. energy: -0.204 local terms energy: -150.636387 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -445.169609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.169609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.840593 (E_RNA) where: Base-Base interactions energy: -306.560 where: short stacking energy: -129.617 Base-Backbone interact. energy: -0.640 local terms energy: -138.640319 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -38.199 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: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -435.685757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.685757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.905028 (E_RNA) where: Base-Base interactions energy: -304.931 where: short stacking energy: -131.273 Base-Backbone interact. energy: 0.057 local terms energy: -131.030816 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -32.901 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: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -424.343480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.343480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.458960 (E_RNA) where: Base-Base interactions energy: -295.492 where: short stacking energy: -125.652 Base-Backbone interact. energy: -0.283 local terms energy: -128.684388 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -32.210 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: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -404.929498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.929498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.076399 (E_RNA) where: Base-Base interactions energy: -281.103 where: short stacking energy: -120.362 Base-Backbone interact. energy: -0.320 local terms energy: -123.652785 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -24.754 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: 91 Temperature: 1.300000 Total energy: -390.781382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.781382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.102293 (E_RNA) where: Base-Base interactions energy: -260.737 where: short stacking energy: -106.497 Base-Backbone interact. energy: -0.282 local terms energy: -130.083322 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -27.471 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: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -394.631810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.631810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.039816 (E_RNA) where: Base-Base interactions energy: -261.543 where: short stacking energy: -111.219 Base-Backbone interact. energy: -0.258 local terms energy: -133.238399 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -31.754 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: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -484.933782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.933782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.106774 (E_RNA) where: Base-Base interactions energy: -320.686 where: short stacking energy: -152.177 Base-Backbone interact. energy: -0.728 local terms energy: -163.692536 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -474.428614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.428614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.550486 (E_RNA) where: Base-Base interactions energy: -322.141 where: short stacking energy: -140.869 Base-Backbone interact. energy: -0.209 local terms energy: -152.199777 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -461.623085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.623085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.694712 (E_RNA) where: Base-Base interactions energy: -309.962 where: short stacking energy: -147.465 Base-Backbone interact. energy: -0.085 local terms energy: -155.648303 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -470.231798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.231798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.674653 (E_RNA) where: Base-Base interactions energy: -315.011 where: short stacking energy: -145.338 Base-Backbone interact. energy: -0.538 local terms energy: -155.125606 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -45.751 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -444.785397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.785397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.864815 (E_RNA) where: Base-Base interactions energy: -316.250 where: short stacking energy: -133.012 Base-Backbone interact. energy: 0.138 local terms energy: -128.753184 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -35.543 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: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -436.050439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.050439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.198959 (E_RNA) where: Base-Base interactions energy: -305.205 where: short stacking energy: -137.553 Base-Backbone interact. energy: 0.049 local terms energy: -131.043109 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -406.802409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.802409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.218353 (E_RNA) where: Base-Base interactions energy: -272.146 where: short stacking energy: -117.612 Base-Backbone interact. energy: 2.433 local terms energy: -137.506075 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -398.689869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.689869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.063614 (E_RNA) where: Base-Base interactions energy: -270.814 where: short stacking energy: -115.788 Base-Backbone interact. energy: -1.936 local terms energy: -126.313370 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -25.175 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: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -398.894931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.894931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.281554 (E_RNA) where: Base-Base interactions energy: -265.909 where: short stacking energy: -108.303 Base-Backbone interact. energy: -0.359 local terms energy: -133.013568 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -33.374 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: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -385.923187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.923187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.727765 (E_RNA) where: Base-Base interactions energy: -266.000 where: short stacking energy: -113.266 Base-Backbone interact. energy: -0.147 local terms energy: -120.580721 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -488.854801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.854801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.109235 (E_RNA) where: Base-Base interactions energy: -326.925 where: short stacking energy: -154.987 Base-Backbone interact. energy: -0.468 local terms energy: -161.715597 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -44.568 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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -476.152285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.152285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.551989 (E_RNA) where: Base-Base interactions energy: -315.131 where: short stacking energy: -144.420 Base-Backbone interact. energy: -0.542 local terms energy: -160.878954 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -458.833357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.833357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.288422 (E_RNA) where: Base-Base interactions energy: -313.506 where: short stacking energy: -133.949 Base-Backbone interact. energy: -0.718 local terms energy: -148.064129 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 3.455 (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: 93 Temperature: 1.050000 Total energy: -461.989308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.989308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.569771 (E_RNA) where: Base-Base interactions energy: -317.443 where: short stacking energy: -141.102 Base-Backbone interact. energy: -0.540 local terms energy: -144.586314 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -46.038 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: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -462.338735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.338735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.199443 (E_RNA) where: Base-Base interactions energy: -323.905 where: short stacking energy: -148.245 Base-Backbone interact. energy: -0.282 local terms energy: -139.011791 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -42.140 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: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -439.216575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.216575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.193449 (E_RNA) where: Base-Base interactions energy: -302.991 where: short stacking energy: -131.935 Base-Backbone interact. energy: -0.295 local terms energy: -136.907130 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -40.638 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: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -420.647525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.647525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.848110 (E_RNA) where: Base-Base interactions energy: -276.838 where: short stacking energy: -111.524 Base-Backbone interact. energy: -0.241 local terms energy: -143.768944 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -26.929 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: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -402.888293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.888293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.263993 (E_RNA) where: Base-Base interactions energy: -270.248 where: short stacking energy: -111.995 Base-Backbone interact. energy: -0.098 local terms energy: -132.918523 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -31.846 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: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -409.041890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.041890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.266180 (E_RNA) where: Base-Base interactions energy: -281.777 where: short stacking energy: -123.564 Base-Backbone interact. energy: -1.512 local terms energy: -125.976668 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -384.673548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.673548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.100554 (E_RNA) where: Base-Base interactions energy: -256.052 where: short stacking energy: -112.477 Base-Backbone interact. energy: -0.171 local terms energy: -128.878023 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -486.110493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.110493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.550173 (E_RNA) where: Base-Base interactions energy: -334.729 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.221 local terms energy: -151.599866 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -41.078 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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -489.138449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.138449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.501114 (E_RNA) where: Base-Base interactions energy: -326.363 where: short stacking energy: -155.144 Base-Backbone interact. energy: -0.104 local terms energy: -163.034206 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -446.969562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.969562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.379745 (E_RNA) where: Base-Base interactions energy: -306.482 where: short stacking energy: -137.344 Base-Backbone interact. energy: -0.806 local terms energy: -144.091884 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -452.048403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.048403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.329802 (E_RNA) where: Base-Base interactions energy: -308.706 where: short stacking energy: -140.699 Base-Backbone interact. energy: -0.022 local terms energy: -143.602575 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -442.752142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.752142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.533291 (E_RNA) where: Base-Base interactions energy: -293.097 where: short stacking energy: -136.369 Base-Backbone interact. energy: -0.349 local terms energy: -150.087773 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -417.768244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.768244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.363448 (E_RNA) where: Base-Base interactions energy: -280.420 where: short stacking energy: -124.746 Base-Backbone interact. energy: -1.639 local terms energy: -136.305160 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -35.871 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: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -418.902662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.902662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.987166 (E_RNA) where: Base-Base interactions energy: -285.371 where: short stacking energy: -119.044 Base-Backbone interact. energy: 0.053 local terms energy: -133.668616 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -389.942140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.942140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.537432 (E_RNA) where: Base-Base interactions energy: -264.516 where: short stacking energy: -108.374 Base-Backbone interact. energy: -0.262 local terms energy: -125.759483 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -23.824 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: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -408.433169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.433169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.869165 (E_RNA) where: Base-Base interactions energy: -283.451 where: short stacking energy: -125.467 Base-Backbone interact. energy: -0.090 local terms energy: -125.327967 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -369.438256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.438256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.059330 (E_RNA) where: Base-Base interactions energy: -256.775 where: short stacking energy: -109.387 Base-Backbone interact. energy: -0.127 local terms energy: -113.157768 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -28.667 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: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -485.888687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.888687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.014250 (E_RNA) where: Base-Base interactions energy: -333.698 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.163 local terms energy: -152.153390 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -43.402 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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -492.008050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.008050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.221617 (E_RNA) where: Base-Base interactions energy: -339.006 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.208 local terms energy: -153.007435 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -45.154 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: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -459.632850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.632850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.044280 (E_RNA) where: Base-Base interactions energy: -315.790 where: short stacking energy: -147.604 Base-Backbone interact. energy: -1.452 local terms energy: -146.802401 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -447.114954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.114954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.526896 (E_RNA) where: Base-Base interactions energy: -302.870 where: short stacking energy: -126.073 Base-Backbone interact. energy: -0.853 local terms energy: -143.804005 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -437.665388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.665388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.943525 (E_RNA) where: Base-Base interactions energy: -295.243 where: short stacking energy: -127.479 Base-Backbone interact. energy: -0.974 local terms energy: -141.726180 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -37.230 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: 95 Temperature: 1.150000 Total energy: -439.616551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.616551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.335469 (E_RNA) where: Base-Base interactions energy: -304.763 where: short stacking energy: -140.346 Base-Backbone interact. energy: -0.532 local terms energy: -135.040919 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -33.660 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: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -432.347884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.347884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.679555 (E_RNA) where: Base-Base interactions energy: -285.536 where: short stacking energy: -126.018 Base-Backbone interact. energy: -0.220 local terms energy: -146.923860 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -407.955788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.955788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.538145 (E_RNA) where: Base-Base interactions energy: -282.085 where: short stacking energy: -121.072 Base-Backbone interact. energy: -1.121 local terms energy: -125.331542 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -392.677839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.677839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.947726 (E_RNA) where: Base-Base interactions energy: -271.188 where: short stacking energy: -108.773 Base-Backbone interact. energy: -1.143 local terms energy: -120.616383 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -21.821 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -376.321350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.321350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.533357 (E_RNA) where: Base-Base interactions energy: -272.956 where: short stacking energy: -111.494 Base-Backbone interact. energy: 2.383 local terms energy: -105.960814 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -23.243 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: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -489.931721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.931721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.954576 (E_RNA) where: Base-Base interactions energy: -327.844 where: short stacking energy: -147.866 Base-Backbone interact. energy: -0.143 local terms energy: -161.967728 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -44.744 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: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -474.303343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.303343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.715586 (E_RNA) where: Base-Base interactions energy: -309.286 where: short stacking energy: -139.037 Base-Backbone interact. energy: -0.740 local terms energy: -164.689852 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -470.939266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.939266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.200063 (E_RNA) where: Base-Base interactions energy: -319.688 where: short stacking energy: -147.103 Base-Backbone interact. energy: -1.649 local terms energy: -149.862734 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -43.516 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: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -454.800478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.800478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.186952 (E_RNA) where: Base-Base interactions energy: -313.854 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.126 local terms energy: -144.207449 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -449.500103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.500103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.934562 (E_RNA) where: Base-Base interactions energy: -317.118 where: short stacking energy: -141.998 Base-Backbone interact. energy: -0.302 local terms energy: -132.515055 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -434.962493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.962493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.377678 (E_RNA) where: Base-Base interactions energy: -288.576 where: short stacking energy: -126.690 Base-Backbone interact. energy: -0.599 local terms energy: -146.201883 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -419.847414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.847414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.505046 (E_RNA) where: Base-Base interactions energy: -281.054 where: short stacking energy: -119.784 Base-Backbone interact. energy: -0.520 local terms energy: -138.930667 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -32.425 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: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -417.993334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.993334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.163459 (E_RNA) where: Base-Base interactions energy: -279.059 where: short stacking energy: -119.268 Base-Backbone interact. energy: 0.537 local terms energy: -141.641266 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -381.193133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.193133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.776123 (E_RNA) where: Base-Base interactions energy: -257.664 where: short stacking energy: -112.782 Base-Backbone interact. energy: 0.048 local terms energy: -124.159688 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -27.812 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: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -385.399887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.399887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.168906 (E_RNA) where: Base-Base interactions energy: -267.710 where: short stacking energy: -112.518 Base-Backbone interact. energy: -0.309 local terms energy: -118.149887 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -25.828 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: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -489.727569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.727569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.159917 (E_RNA) where: Base-Base interactions energy: -325.547 where: short stacking energy: -149.552 Base-Backbone interact. energy: -0.370 local terms energy: -164.243820 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -42.035 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: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -487.150298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.150298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.217596 (E_RNA) where: Base-Base interactions energy: -327.052 where: short stacking energy: -143.251 Base-Backbone interact. energy: -0.283 local terms energy: -159.882641 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -44.248 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: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -453.404856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.404856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.881298 (E_RNA) where: Base-Base interactions energy: -307.688 where: short stacking energy: -134.433 Base-Backbone interact. energy: -0.354 local terms energy: -145.838455 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -446.065304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.065304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.785050 (E_RNA) where: Base-Base interactions energy: -297.692 where: short stacking energy: -135.559 Base-Backbone interact. energy: -0.694 local terms energy: -151.398810 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -462.539599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.539599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.038142 (E_RNA) where: Base-Base interactions energy: -310.560 where: short stacking energy: -147.749 Base-Backbone interact. energy: -0.137 local terms energy: -152.341364 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -437.228966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.228966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.435532 (E_RNA) where: Base-Base interactions energy: -321.040 where: short stacking energy: -128.537 Base-Backbone interact. energy: -0.495 local terms energy: -115.900443 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -429.636876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.636876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.660221 (E_RNA) where: Base-Base interactions energy: -287.039 where: short stacking energy: -117.876 Base-Backbone interact. energy: -0.497 local terms energy: -142.124964 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -36.910 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: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -395.602439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.602439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.288776 (E_RNA) where: Base-Base interactions energy: -273.140 where: short stacking energy: -103.342 Base-Backbone interact. energy: -0.525 local terms energy: -122.623323 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -23.244 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: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -387.067537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.067537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.142216 (E_RNA) where: Base-Base interactions energy: -258.590 where: short stacking energy: -100.062 Base-Backbone interact. energy: -0.860 local terms energy: -127.691884 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -31.051 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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -387.018053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.018053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.708736 (E_RNA) where: Base-Base interactions energy: -268.220 where: short stacking energy: -117.104 Base-Backbone interact. energy: 2.580 local terms energy: -122.068888 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -485.384254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.384254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.644067 (E_RNA) where: Base-Base interactions energy: -315.277 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.001 local terms energy: -170.366482 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -486.768685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.768685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.981496 (E_RNA) where: Base-Base interactions energy: -328.016 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.719 local terms energy: -158.246490 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -464.761789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.761789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.473785 (E_RNA) where: Base-Base interactions energy: -317.823 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.043 local terms energy: -150.607116 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -449.154287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.154287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.280737 (E_RNA) where: Base-Base interactions energy: -306.697 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.244 local terms energy: -142.339747 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -34.297 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: 98 Temperature: 1.100000 Total energy: -444.895614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.895614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.131456 (E_RNA) where: Base-Base interactions energy: -315.330 where: short stacking energy: -137.590 Base-Backbone interact. energy: -0.232 local terms energy: -129.569446 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -35.680 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: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -456.401878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.401878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.031297 (E_RNA) where: Base-Base interactions energy: -302.305 where: short stacking energy: -137.500 Base-Backbone interact. energy: 0.500 local terms energy: -155.225970 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -416.786033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.786033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.029270 (E_RNA) where: Base-Base interactions energy: -287.783 where: short stacking energy: -132.093 Base-Backbone interact. energy: 0.313 local terms energy: -129.558807 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -36.260 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: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -413.669733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.669733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.337310 (E_RNA) where: Base-Base interactions energy: -282.189 where: short stacking energy: -123.793 Base-Backbone interact. energy: -0.166 local terms energy: -131.982790 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -391.711521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.711521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.134068 (E_RNA) where: Base-Base interactions energy: -279.362 where: short stacking energy: -121.529 Base-Backbone interact. energy: 0.524 local terms energy: -113.296197 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -34.825 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: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -379.167620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.167620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.707436 (E_RNA) where: Base-Base interactions energy: -263.151 where: short stacking energy: -100.424 Base-Backbone interact. energy: -0.056 local terms energy: -116.500873 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -481.736702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.736702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.801389 (E_RNA) where: Base-Base interactions energy: -324.048 where: short stacking energy: -137.641 Base-Backbone interact. energy: -1.064 local terms energy: -156.689513 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -35.477 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: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -504.499299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.499299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.600387 (E_RNA) where: Base-Base interactions energy: -340.858 where: short stacking energy: -145.636 Base-Backbone interact. energy: -0.013 local terms energy: -163.729912 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -458.025455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.025455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.314163 (E_RNA) where: Base-Base interactions energy: -308.114 where: short stacking energy: -148.704 Base-Backbone interact. energy: -0.911 local terms energy: -153.289126 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -449.459057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.459057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.038271 (E_RNA) where: Base-Base interactions energy: -296.691 where: short stacking energy: -126.545 Base-Backbone interact. energy: -0.453 local terms energy: -152.894994 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -446.375471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.375471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.578480 (E_RNA) where: Base-Base interactions energy: -305.835 where: short stacking energy: -129.593 Base-Backbone interact. energy: 0.139 local terms energy: -140.882640 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -34.531 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: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -422.922375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.922375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.256405 (E_RNA) where: Base-Base interactions energy: -287.151 where: short stacking energy: -123.693 Base-Backbone interact. energy: -0.500 local terms energy: -135.604911 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -442.511562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.511562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.688464 (E_RNA) where: Base-Base interactions energy: -295.981 where: short stacking energy: -136.733 Base-Backbone interact. energy: 0.071 local terms energy: -146.778739 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -38.254 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: 99 Temperature: 1.250000 Total energy: -397.076226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.076226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.546310 (E_RNA) where: Base-Base interactions energy: -269.936 where: short stacking energy: -104.750 Base-Backbone interact. energy: -0.206 local terms energy: -127.404602 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -26.262 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: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -396.428641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.428641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.784154 (E_RNA) where: Base-Base interactions energy: -273.331 where: short stacking energy: -110.812 Base-Backbone interact. energy: 0.192 local terms energy: -123.644562 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -24.108 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -387.782253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.782253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.246539 (E_RNA) where: Base-Base interactions energy: -271.581 where: short stacking energy: -113.700 Base-Backbone interact. energy: 0.199 local terms energy: -116.864379 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -30.669 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: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -507.109711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.109711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.302919 (E_RNA) where: Base-Base interactions energy: -342.034 where: short stacking energy: -133.446 Base-Backbone interact. energy: -0.239 local terms energy: -165.030090 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -478.289645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.289645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.898471 (E_RNA) where: Base-Base interactions energy: -328.102 where: short stacking energy: -150.987 Base-Backbone interact. energy: 0.487 local terms energy: -151.282613 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -471.250642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.250642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.572205 (E_RNA) where: Base-Base interactions energy: -323.241 where: short stacking energy: -150.813 Base-Backbone interact. energy: -0.064 local terms energy: -151.266356 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 3.322 (S_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: 100 Temperature: 1.050000 Total energy: -464.155735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.155735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.345065 (E_RNA) where: Base-Base interactions energy: -316.387 where: short stacking energy: -141.471 Base-Backbone interact. energy: -1.113 local terms energy: -146.845034 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -436.739781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.739781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.982367 (E_RNA) where: Base-Base interactions energy: -293.109 where: short stacking energy: -121.576 Base-Backbone interact. energy: -0.874 local terms energy: -142.998653 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -35.637 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: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -433.313436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.313436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.598815 (E_RNA) where: Base-Base interactions energy: -303.407 where: short stacking energy: -127.059 Base-Backbone interact. energy: -0.462 local terms energy: -129.730113 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -408.554025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.554025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.904637 (E_RNA) where: Base-Base interactions energy: -278.692 where: short stacking energy: -115.549 Base-Backbone interact. energy: -0.849 local terms energy: -129.364111 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -31.577 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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -430.038389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.038389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.093898 (E_RNA) where: Base-Base interactions energy: -295.815 where: short stacking energy: -121.421 Base-Backbone interact. energy: 1.100 local terms energy: -135.378338 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -34.237 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: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -404.099708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.099708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.531231 (E_RNA) where: Base-Base interactions energy: -272.433 where: short stacking energy: -105.983 Base-Backbone interact. energy: -1.369 local terms energy: -130.728694 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -394.794826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.794826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.239046 (E_RNA) where: Base-Base interactions energy: -274.456 where: short stacking energy: -117.483 Base-Backbone interact. energy: 1.956 local terms energy: -122.738715 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -504.993173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.993173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.409134 (E_RNA) where: Base-Base interactions energy: -346.289 where: short stacking energy: -149.389 Base-Backbone interact. energy: -0.886 local terms energy: -158.234096 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -41.072 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -483.791350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.791350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.600512 (E_RNA) where: Base-Base interactions energy: -319.471 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.935 local terms energy: -167.194363 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -480.642835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.642835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.086873 (E_RNA) where: Base-Base interactions energy: -319.040 where: short stacking energy: -143.294 Base-Backbone interact. energy: -0.211 local terms energy: -161.835456 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -456.986498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.986498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.079053 (E_RNA) where: Base-Base interactions energy: -314.262 where: short stacking energy: -142.310 Base-Backbone interact. energy: -0.333 local terms energy: -142.483712 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -37.762 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: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -462.444063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.444063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.834012 (E_RNA) where: Base-Base interactions energy: -316.183 where: short stacking energy: -137.456 Base-Backbone interact. energy: -0.160 local terms energy: -146.490836 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -403.822873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.822873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.970985 (E_RNA) where: Base-Base interactions energy: -279.281 where: short stacking energy: -114.277 Base-Backbone interact. energy: -1.189 local terms energy: -123.500716 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -434.555438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.555438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.786170 (E_RNA) where: Base-Base interactions energy: -297.962 where: short stacking energy: -131.825 Base-Backbone interact. energy: -0.020 local terms energy: -136.804941 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -412.514898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.514898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.138404 (E_RNA) where: Base-Base interactions energy: -268.749 where: short stacking energy: -118.126 Base-Backbone interact. energy: 0.968 local terms energy: -145.356502 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -35.383 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: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -417.953498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.953498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.086833 (E_RNA) where: Base-Base interactions energy: -278.461 where: short stacking energy: -120.221 Base-Backbone interact. energy: -0.158 local terms energy: -139.467484 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -32.323 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: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -375.053214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.053214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.250206 (E_RNA) where: Base-Base interactions energy: -273.668 where: short stacking energy: -109.566 Base-Backbone interact. energy: 1.575 local terms energy: -103.156873 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -29.922 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: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -512.789986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.789986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.288895 (E_RNA) where: Base-Base interactions energy: -348.806 where: short stacking energy: -141.254 Base-Backbone interact. energy: -0.060 local terms energy: -164.423235 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -477.723429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.723429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.124699 (E_RNA) where: Base-Base interactions energy: -318.512 where: short stacking energy: -150.031 Base-Backbone interact. energy: -0.326 local terms energy: -162.286900 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -481.315392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.315392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.613972 (E_RNA) where: Base-Base interactions energy: -319.526 where: short stacking energy: -133.593 Base-Backbone interact. energy: 0.362 local terms energy: -162.449939 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -475.241955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.241955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.682378 (E_RNA) where: Base-Base interactions energy: -321.247 where: short stacking energy: -135.347 Base-Backbone interact. energy: -0.019 local terms energy: -154.416333 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -43.891 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: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -459.841337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.841337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.047631 (E_RNA) where: Base-Base interactions energy: -312.979 where: short stacking energy: -143.853 Base-Backbone interact. energy: -0.121 local terms energy: -146.947411 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -39.269 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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -426.743178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.743178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.458772 (E_RNA) where: Base-Base interactions energy: -291.345 where: short stacking energy: -119.374 Base-Backbone interact. energy: -0.260 local terms energy: -135.853624 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -27.743 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: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -413.649033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.649033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.337084 (E_RNA) where: Base-Base interactions energy: -279.585 where: short stacking energy: -122.208 Base-Backbone interact. energy: -0.405 local terms energy: -134.347715 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -415.923543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.923543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.616387 (E_RNA) where: Base-Base interactions energy: -281.954 where: short stacking energy: -124.476 Base-Backbone interact. energy: -1.746 local terms energy: -132.916901 where: bonds (distance) C4'-P energy: -31.702 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -407.063473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.063473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.361416 (E_RNA) where: Base-Base interactions energy: -286.535 where: short stacking energy: -116.281 Base-Backbone interact. energy: -0.300 local terms energy: -120.526175 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -30.256 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: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -372.666233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.666233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.246044 (E_RNA) where: Base-Base interactions energy: -255.513 where: short stacking energy: -98.455 Base-Backbone interact. energy: 0.446 local terms energy: -118.179196 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -24.519 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: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -502.133908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.133908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.877785 (E_RNA) where: Base-Base interactions energy: -347.349 where: short stacking energy: -149.880 Base-Backbone interact. energy: -0.377 local terms energy: -155.150839 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -477.275552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.275552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.615491 (E_RNA) where: Base-Base interactions energy: -311.427 where: short stacking energy: -150.130 Base-Backbone interact. energy: -0.482 local terms energy: -168.706878 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -489.846601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.846601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.024055 (E_RNA) where: Base-Base interactions energy: -335.547 where: short stacking energy: -136.191 Base-Backbone interact. energy: -0.009 local terms energy: -154.468069 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -467.343869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.343869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.745315 (E_RNA) where: Base-Base interactions energy: -318.067 where: short stacking energy: -137.280 Base-Backbone interact. energy: -0.020 local terms energy: -149.657637 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -37.455 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: 103 Temperature: 1.100000 Total energy: -440.418827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.418827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.746937 (E_RNA) where: Base-Base interactions energy: -304.046 where: short stacking energy: -134.809 Base-Backbone interact. energy: -0.228 local terms energy: -136.473010 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -30.681 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -420.615209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.615209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.170831 (E_RNA) where: Base-Base interactions energy: -285.126 where: short stacking energy: -117.978 Base-Backbone interact. energy: -0.580 local terms energy: -135.464304 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -410.168515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.168515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.559731 (E_RNA) where: Base-Base interactions energy: -286.155 where: short stacking energy: -121.138 Base-Backbone interact. energy: 1.678 local terms energy: -126.082390 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -31.301 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: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -407.333732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.333732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.932525 (E_RNA) where: Base-Base interactions energy: -284.092 where: short stacking energy: -127.434 Base-Backbone interact. energy: -0.775 local terms energy: -123.065907 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -386.424715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.424715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.723947 (E_RNA) where: Base-Base interactions energy: -261.524 where: short stacking energy: -112.161 Base-Backbone interact. energy: -0.094 local terms energy: -125.106661 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -33.636 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: 103 Temperature: 1.350000 Total energy: -369.270532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.270532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.495105 (E_RNA) where: Base-Base interactions energy: -255.036 where: short stacking energy: -101.715 Base-Backbone interact. energy: -1.043 local terms energy: -113.415719 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -31.509 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: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -504.717824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.717824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.201002 (E_RNA) where: Base-Base interactions energy: -347.790 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.331 local terms energy: -157.080074 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -472.070648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.070648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.605351 (E_RNA) where: Base-Base interactions energy: -325.407 where: short stacking energy: -143.419 Base-Backbone interact. energy: -0.084 local terms energy: -150.114085 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -42.828 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: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -496.347576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.347576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.746469 (E_RNA) where: Base-Base interactions energy: -329.769 where: short stacking energy: -149.903 Base-Backbone interact. energy: -1.146 local terms energy: -165.831529 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -480.245706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.245706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.625652 (E_RNA) where: Base-Base interactions energy: -330.768 where: short stacking energy: -144.684 Base-Backbone interact. energy: -0.721 local terms energy: -149.136014 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -437.898351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.898351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.291603 (E_RNA) where: Base-Base interactions energy: -288.764 where: short stacking energy: -130.100 Base-Backbone interact. energy: -0.596 local terms energy: -148.931027 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -432.401663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.401663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.917288 (E_RNA) where: Base-Base interactions energy: -299.232 where: short stacking energy: -127.590 Base-Backbone interact. energy: 0.256 local terms energy: -133.940810 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -33.205 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: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -445.699870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.699870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.042348 (E_RNA) where: Base-Base interactions energy: -303.075 where: short stacking energy: -132.792 Base-Backbone interact. energy: 0.626 local terms energy: -143.593005 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -39.406 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: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -414.814880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.814880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.962933 (E_RNA) where: Base-Base interactions energy: -287.787 where: short stacking energy: -124.948 Base-Backbone interact. energy: -0.026 local terms energy: -127.150137 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -32.955 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: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -409.026819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.026819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.469765 (E_RNA) where: Base-Base interactions energy: -285.690 where: short stacking energy: -123.937 Base-Backbone interact. energy: 0.493 local terms energy: -124.273376 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -33.528 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: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -393.535414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.535414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.675413 (E_RNA) where: Base-Base interactions energy: -267.576 where: short stacking energy: -117.284 Base-Backbone interact. energy: 2.351 local terms energy: -131.449778 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -520.145818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.145818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.224964 (E_RNA) where: Base-Base interactions energy: -365.548 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.039 local terms energy: -154.638184 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -481.464045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.464045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.624617 (E_RNA) where: Base-Base interactions energy: -321.168 where: short stacking energy: -149.318 Base-Backbone interact. energy: -0.560 local terms energy: -159.896158 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -46.493 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: 105 Temperature: 1.000000 Total energy: -455.533920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.533920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.664404 (E_RNA) where: Base-Base interactions energy: -309.726 where: short stacking energy: -148.199 Base-Backbone interact. energy: -0.461 local terms energy: -148.477124 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -43.662 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -451.720393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.720393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.872194 (E_RNA) where: Base-Base interactions energy: -309.259 where: short stacking energy: -136.108 Base-Backbone interact. energy: 0.059 local terms energy: -142.672619 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -35.730 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: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -454.524664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.524664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.957722 (E_RNA) where: Base-Base interactions energy: -311.566 where: short stacking energy: -131.241 Base-Backbone interact. energy: 1.234 local terms energy: -144.626107 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -30.538 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: 105 Temperature: 1.150000 Total energy: -436.147698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.147698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.718435 (E_RNA) where: Base-Base interactions energy: -296.326 where: short stacking energy: -126.316 Base-Backbone interact. energy: 0.213 local terms energy: -140.605488 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -431.126296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.126296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.150252 (E_RNA) where: Base-Base interactions energy: -296.215 where: short stacking energy: -132.168 Base-Backbone interact. energy: -0.332 local terms energy: -135.603015 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -425.586402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.586402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.927360 (E_RNA) where: Base-Base interactions energy: -293.465 where: short stacking energy: -134.900 Base-Backbone interact. energy: -0.146 local terms energy: -132.316273 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -390.433641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.433641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.368907 (E_RNA) where: Base-Base interactions energy: -281.100 where: short stacking energy: -103.082 Base-Backbone interact. energy: -0.576 local terms energy: -109.693273 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -414.903712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.903712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.066046 (E_RNA) where: Base-Base interactions energy: -290.165 where: short stacking energy: -126.716 Base-Backbone interact. energy: -0.368 local terms energy: -124.532386 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -29.105 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: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -508.994950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.994950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.261072 (E_RNA) where: Base-Base interactions energy: -351.819 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.018 local terms energy: -157.424268 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -491.539727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.539727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.707754 (E_RNA) where: Base-Base interactions energy: -340.895 where: short stacking energy: -158.982 Base-Backbone interact. energy: -0.508 local terms energy: -150.304758 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -41.329 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: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -485.155968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.155968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.431287 (E_RNA) where: Base-Base interactions energy: -323.068 where: short stacking energy: -155.820 Base-Backbone interact. energy: -0.013 local terms energy: -162.349555 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -45.748 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: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -450.726634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.726634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.531000 (E_RNA) where: Base-Base interactions energy: -315.347 where: short stacking energy: -143.669 Base-Backbone interact. energy: -0.191 local terms energy: -137.993170 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 2.804 (S_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: 106 Temperature: 1.100000 Total energy: -439.874330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.874330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.131338 (E_RNA) where: Base-Base interactions energy: -306.042 where: short stacking energy: -127.771 Base-Backbone interact. energy: -0.367 local terms energy: -133.722077 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -34.617 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: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -436.320734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.320734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.910414 (E_RNA) where: Base-Base interactions energy: -296.184 where: short stacking energy: -125.274 Base-Backbone interact. energy: -0.968 local terms energy: -139.758559 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -418.505122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.505122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.727293 (E_RNA) where: Base-Base interactions energy: -289.013 where: short stacking energy: -121.748 Base-Backbone interact. energy: -0.142 local terms energy: -129.572076 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -34.957 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: 106 Temperature: 1.250000 Total energy: -405.288677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.288677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.811775 (E_RNA) where: Base-Base interactions energy: -283.613 where: short stacking energy: -123.312 Base-Backbone interact. energy: -0.381 local terms energy: -121.818211 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -33.873 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: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -405.705789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.705789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.001726 (E_RNA) where: Base-Base interactions energy: -282.152 where: short stacking energy: -117.514 Base-Backbone interact. energy: -0.577 local terms energy: -123.272649 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -36.912 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: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -398.324181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.324181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.815681 (E_RNA) where: Base-Base interactions energy: -275.547 where: short stacking energy: -120.010 Base-Backbone interact. energy: -0.201 local terms energy: -123.068080 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -25.910 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: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -510.872102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.872102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.158569 (E_RNA) where: Base-Base interactions energy: -346.488 where: short stacking energy: -149.067 Base-Backbone interact. energy: -1.236 local terms energy: -163.434247 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -486.222878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.222878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.358111 (E_RNA) where: Base-Base interactions energy: -326.118 where: short stacking energy: -139.507 Base-Backbone interact. energy: -0.512 local terms energy: -159.727718 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -470.301238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.301238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.518261 (E_RNA) where: Base-Base interactions energy: -327.446 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.431 local terms energy: -142.641603 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -42.308 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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -445.982658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.982658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.270979 (E_RNA) where: Base-Base interactions energy: -295.969 where: short stacking energy: -137.322 Base-Backbone interact. energy: -0.209 local terms energy: -153.092649 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -444.100848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.100848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.328014 (E_RNA) where: Base-Base interactions energy: -309.847 where: short stacking energy: -135.437 Base-Backbone interact. energy: -0.675 local terms energy: -133.805187 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -431.919842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.919842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.349920 (E_RNA) where: Base-Base interactions energy: -289.852 where: short stacking energy: -123.535 Base-Backbone interact. energy: -1.178 local terms energy: -141.319364 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -417.474322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.474322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.892477 (E_RNA) where: Base-Base interactions energy: -280.406 where: short stacking energy: -133.339 Base-Backbone interact. energy: -0.268 local terms energy: -137.218447 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -42.680 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: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -406.733379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.733379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.831300 (E_RNA) where: Base-Base interactions energy: -286.710 where: short stacking energy: -124.642 Base-Backbone interact. energy: -1.105 local terms energy: -119.016039 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -31.138 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: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -391.753088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.753088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.124070 (E_RNA) where: Base-Base interactions energy: -269.229 where: short stacking energy: -100.914 Base-Backbone interact. energy: -1.157 local terms energy: -121.738004 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -27.102 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -385.196217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.196217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.617687 (E_RNA) where: Base-Base interactions energy: -265.456 where: short stacking energy: -118.558 Base-Backbone interact. energy: -0.912 local terms energy: -119.249246 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -29.155 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: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -509.953759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.953759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.102559 (E_RNA) where: Base-Base interactions energy: -346.873 where: short stacking energy: -150.876 Base-Backbone interact. energy: -0.593 local terms energy: -162.636166 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -42.148 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: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -469.247079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.247079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.496762 (E_RNA) where: Base-Base interactions energy: -318.096 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.266 local terms energy: -151.134452 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -43.998 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: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -477.383480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.383480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.624243 (E_RNA) where: Base-Base interactions energy: -321.166 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.810 local terms energy: -155.647619 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -454.286763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.286763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.048604 (E_RNA) where: Base-Base interactions energy: -296.678 where: short stacking energy: -134.424 Base-Backbone interact. energy: -0.446 local terms energy: -160.924526 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -449.709731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.709731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.845684 (E_RNA) where: Base-Base interactions energy: -309.197 where: short stacking energy: -135.678 Base-Backbone interact. energy: -0.095 local terms energy: -140.554102 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -38.989 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: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -428.094917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.094917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.426514 (E_RNA) where: Base-Base interactions energy: -281.509 where: short stacking energy: -135.455 Base-Backbone interact. energy: -0.111 local terms energy: -146.806655 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -416.261191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.261191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.959180 (E_RNA) where: Base-Base interactions energy: -272.715 where: short stacking energy: -121.134 Base-Backbone interact. energy: 1.031 local terms energy: -145.275855 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -32.871 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: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -399.186095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.186095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.574833 (E_RNA) where: Base-Base interactions energy: -280.731 where: short stacking energy: -123.189 Base-Backbone interact. energy: -0.442 local terms energy: -118.401325 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -29.849 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: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -395.411849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.411849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.036990 (E_RNA) where: Base-Base interactions energy: -266.686 where: short stacking energy: -110.856 Base-Backbone interact. energy: -0.102 local terms energy: -129.248374 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -28.170 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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -390.649453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.649453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.896479 (E_RNA) where: Base-Base interactions energy: -273.816 where: short stacking energy: -118.626 Base-Backbone interact. energy: 0.497 local terms energy: -117.577537 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -9.700 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -28.418 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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -511.238005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.238005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.335944 (E_RNA) where: Base-Base interactions energy: -343.855 where: short stacking energy: -152.232 Base-Backbone interact. energy: -0.233 local terms energy: -167.248747 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -42.886 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: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -484.081485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.081485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.275692 (E_RNA) where: Base-Base interactions energy: -337.663 where: short stacking energy: -139.256 Base-Backbone interact. energy: -0.936 local terms energy: -145.676135 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -475.620325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.620325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.674868 (E_RNA) where: Base-Base interactions energy: -325.100 where: short stacking energy: -142.426 Base-Backbone interact. energy: -0.080 local terms energy: -150.495116 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -39.157 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: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -469.041876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.041876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.133406 (E_RNA) where: Base-Base interactions energy: -316.119 where: short stacking energy: -138.589 Base-Backbone interact. energy: 0.185 local terms energy: -153.198842 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -40.254 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: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -436.865400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.865400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.354326 (E_RNA) where: Base-Base interactions energy: -298.491 where: short stacking energy: -135.628 Base-Backbone interact. energy: -0.610 local terms energy: -141.253378 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 3.489 (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: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -440.099865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.099865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.512675 (E_RNA) where: Base-Base interactions energy: -296.946 where: short stacking energy: -124.303 Base-Backbone interact. energy: -1.116 local terms energy: -142.451106 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -420.923388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.923388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.174490 (E_RNA) where: Base-Base interactions energy: -288.241 where: short stacking energy: -122.809 Base-Backbone interact. energy: -2.094 local terms energy: -130.839478 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -33.060 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: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -414.083352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.083352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.285493 (E_RNA) where: Base-Base interactions energy: -288.063 where: short stacking energy: -129.027 Base-Backbone interact. energy: -2.622 local terms energy: -123.600991 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -32.277 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: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -410.203922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.203922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.519201 (E_RNA) where: Base-Base interactions energy: -273.571 where: short stacking energy: -121.010 Base-Backbone interact. energy: 0.093 local terms energy: -137.040435 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -34.571 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: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -404.358859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.358859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.862800 (E_RNA) where: Base-Base interactions energy: -265.554 where: short stacking energy: -100.082 Base-Backbone interact. energy: -1.912 local terms energy: -137.397366 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -26.896 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: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -511.497869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.497869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.906116 (E_RNA) where: Base-Base interactions energy: -346.905 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.248 local terms energy: -164.753850 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -45.909 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: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -502.190819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.190819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.488549 (E_RNA) where: Base-Base interactions energy: -340.082 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.073 local terms energy: -162.333706 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -492.112006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.112006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.441024 (E_RNA) where: Base-Base interactions energy: -344.156 where: short stacking energy: -151.533 Base-Backbone interact. energy: -0.081 local terms energy: -148.203593 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -453.437879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.437879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.481506 (E_RNA) where: Base-Base interactions energy: -309.055 where: short stacking energy: -143.722 Base-Backbone interact. energy: -0.118 local terms energy: -144.308456 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -36.288 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: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -441.901696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.901696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.243363 (E_RNA) where: Base-Base interactions energy: -295.645 where: short stacking energy: -121.577 Base-Backbone interact. energy: -0.305 local terms energy: -146.293885 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -423.434657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.434657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.347221 (E_RNA) where: Base-Base interactions energy: -291.820 where: short stacking energy: -132.318 Base-Backbone interact. energy: -0.732 local terms energy: -133.794866 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -427.127300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.127300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.366778 (E_RNA) where: Base-Base interactions energy: -297.344 where: short stacking energy: -123.430 Base-Backbone interact. energy: 0.868 local terms energy: -131.890497 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -413.234257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.234257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.612114 (E_RNA) where: Base-Base interactions energy: -291.597 where: short stacking energy: -128.719 Base-Backbone interact. energy: -0.322 local terms energy: -121.694021 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -33.044 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: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -410.348835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.348835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.505237 (E_RNA) where: Base-Base interactions energy: -282.904 where: short stacking energy: -123.136 Base-Backbone interact. energy: -0.105 local terms energy: -127.495784 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -390.724407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.724407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.909646 (E_RNA) where: Base-Base interactions energy: -280.040 where: short stacking energy: -107.812 Base-Backbone interact. energy: 1.688 local terms energy: -112.557117 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -27.434 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: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -508.116226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.116226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.515877 (E_RNA) where: Base-Base interactions energy: -349.375 where: short stacking energy: -144.847 Base-Backbone interact. energy: -1.455 local terms energy: -157.685689 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -43.850 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -492.322490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.322490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.465856 (E_RNA) where: Base-Base interactions energy: -342.971 where: short stacking energy: -148.923 Base-Backbone interact. energy: -0.102 local terms energy: -149.392831 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -487.213592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.213592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.697403 (E_RNA) where: Base-Base interactions energy: -320.184 where: short stacking energy: -149.079 Base-Backbone interact. energy: -0.061 local terms energy: -167.452240 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -43.100 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: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -453.085406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.085406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.215547 (E_RNA) where: Base-Base interactions energy: -307.161 where: short stacking energy: -135.431 Base-Backbone interact. energy: -0.260 local terms energy: -145.794772 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -38.679 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: 111 Temperature: 1.100000 Total energy: -453.646654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.646654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.705421 (E_RNA) where: Base-Base interactions energy: -309.604 where: short stacking energy: -145.333 Base-Backbone interact. energy: -0.072 local terms energy: -144.029097 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -40.325 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: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -425.636355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.636355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.239120 (E_RNA) where: Base-Base interactions energy: -287.207 where: short stacking energy: -128.026 Base-Backbone interact. energy: -0.995 local terms energy: -138.036620 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -430.335492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.335492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.312983 (E_RNA) where: Base-Base interactions energy: -289.967 where: short stacking energy: -126.436 Base-Backbone interact. energy: -0.069 local terms energy: -141.276822 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -412.762956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.762956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.104266 (E_RNA) where: Base-Base interactions energy: -271.411 where: short stacking energy: -119.722 Base-Backbone interact. energy: -0.720 local terms energy: -140.972937 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -400.036652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.036652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.392373 (E_RNA) where: Base-Base interactions energy: -270.978 where: short stacking energy: -112.370 Base-Backbone interact. energy: -0.234 local terms energy: -129.179797 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -405.831059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.831059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.604005 (E_RNA) where: Base-Base interactions energy: -287.312 where: short stacking energy: -115.433 Base-Backbone interact. energy: -0.650 local terms energy: -118.642328 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -507.716235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.716235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.861892 (E_RNA) where: Base-Base interactions energy: -346.508 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.239 local terms energy: -161.115464 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -494.269569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.269569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.383324 (E_RNA) where: Base-Base interactions energy: -341.408 where: short stacking energy: -140.882 Base-Backbone interact. energy: -1.315 local terms energy: -151.660627 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -42.859 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: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -499.451009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.451009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.926906 (E_RNA) where: Base-Base interactions energy: -346.862 where: short stacking energy: -153.621 Base-Backbone interact. energy: -0.486 local terms energy: -152.578697 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -463.877209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.877209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.135742 (E_RNA) where: Base-Base interactions energy: -311.853 where: short stacking energy: -138.178 Base-Backbone interact. energy: -0.036 local terms energy: -152.247315 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -39.314 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: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -440.907993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.907993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.090501 (E_RNA) where: Base-Base interactions energy: -296.550 where: short stacking energy: -135.993 Base-Backbone interact. energy: -1.334 local terms energy: -143.206746 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -41.052 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: 112 Temperature: 1.150000 Total energy: -430.160136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.160136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.383824 (E_RNA) where: Base-Base interactions energy: -278.797 where: short stacking energy: -116.107 Base-Backbone interact. energy: -0.089 local terms energy: -151.497986 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -422.515328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.515328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.747689 (E_RNA) where: Base-Base interactions energy: -302.807 where: short stacking energy: -122.651 Base-Backbone interact. energy: -0.366 local terms energy: -119.574163 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -31.021 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: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -407.717872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.717872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.461528 (E_RNA) where: Base-Base interactions energy: -284.057 where: short stacking energy: -125.906 Base-Backbone interact. energy: -0.133 local terms energy: -124.271546 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -423.098838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.098838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.539340 (E_RNA) where: Base-Base interactions energy: -283.069 where: short stacking energy: -127.793 Base-Backbone interact. energy: 1.453 local terms energy: -141.923186 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -41.302 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: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -381.132899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.132899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.659600 (E_RNA) where: Base-Base interactions energy: -265.526 where: short stacking energy: -112.284 Base-Backbone interact. energy: -0.529 local terms energy: -115.605071 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -25.519 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: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -498.923098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.923098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.079346 (E_RNA) where: Base-Base interactions energy: -347.827 where: short stacking energy: -149.731 Base-Backbone interact. energy: -1.094 local terms energy: -150.158272 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -484.905875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.905875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.116765 (E_RNA) where: Base-Base interactions energy: -313.829 where: short stacking energy: -142.749 Base-Backbone interact. energy: -0.172 local terms energy: -171.115668 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -455.582589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.582589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.952352 (E_RNA) where: Base-Base interactions energy: -303.567 where: short stacking energy: -130.277 Base-Backbone interact. energy: -1.342 local terms energy: -151.042734 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -37.583 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: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -460.903596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.903596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.059424 (E_RNA) where: Base-Base interactions energy: -304.341 where: short stacking energy: -131.159 Base-Backbone interact. energy: -0.733 local terms energy: -155.986394 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -442.854061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.854061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.530357 (E_RNA) where: Base-Base interactions energy: -300.509 where: short stacking energy: -126.065 Base-Backbone interact. energy: 1.272 local terms energy: -144.294014 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -36.190 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: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -451.041227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.041227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.150361 (E_RNA) where: Base-Base interactions energy: -314.235 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.376 local terms energy: -136.538790 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -34.933 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: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -423.646179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.646179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.083246 (E_RNA) where: Base-Base interactions energy: -291.902 where: short stacking energy: -122.194 Base-Backbone interact. energy: -0.843 local terms energy: -131.337952 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -34.529 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: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -409.145106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.145106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.381306 (E_RNA) where: Base-Base interactions energy: -279.702 where: short stacking energy: -121.867 Base-Backbone interact. energy: -0.124 local terms energy: -129.555660 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -405.440243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.440243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.897158 (E_RNA) where: Base-Base interactions energy: -277.863 where: short stacking energy: -112.555 Base-Backbone interact. energy: -0.222 local terms energy: -127.811722 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -34.405 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: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -378.600620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.600620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.848493 (E_RNA) where: Base-Base interactions energy: -256.165 where: short stacking energy: -103.506 Base-Backbone interact. energy: -0.364 local terms energy: -122.318568 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -30.139 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: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -493.496463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.496463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.559673 (E_RNA) where: Base-Base interactions energy: -329.622 where: short stacking energy: -148.528 Base-Backbone interact. energy: -0.004 local terms energy: -163.933217 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -481.070335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.070335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.389852 (E_RNA) where: Base-Base interactions energy: -326.458 where: short stacking energy: -139.835 Base-Backbone interact. energy: -1.463 local terms energy: -153.468835 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -35.420 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: 114 Temperature: 1.000000 Total energy: -441.597014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.597014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.735019 (E_RNA) where: Base-Base interactions energy: -299.406 where: short stacking energy: -137.896 Base-Backbone interact. energy: -0.091 local terms energy: -142.238675 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -465.581954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.581954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.772974 (E_RNA) where: Base-Base interactions energy: -312.955 where: short stacking energy: -134.693 Base-Backbone interact. energy: 0.835 local terms energy: -153.652906 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -38.417 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: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -434.983105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.983105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.245763 (E_RNA) where: Base-Base interactions energy: -291.854 where: short stacking energy: -126.492 Base-Backbone interact. energy: -0.099 local terms energy: -143.292260 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -444.909638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.909638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.025404 (E_RNA) where: Base-Base interactions energy: -302.763 where: short stacking energy: -140.855 Base-Backbone interact. energy: -0.097 local terms energy: -142.164668 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -40.342 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: 2 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -419.500218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.500218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.996272 (E_RNA) where: Base-Base interactions energy: -281.878 where: short stacking energy: -117.946 Base-Backbone interact. energy: -0.087 local terms energy: -138.030574 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -33.351 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: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -411.436822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.436822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.078040 (E_RNA) where: Base-Base interactions energy: -286.632 where: short stacking energy: -128.072 Base-Backbone interact. energy: -0.259 local terms energy: -125.186612 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -395.070305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.070305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.265335 (E_RNA) where: Base-Base interactions energy: -276.394 where: short stacking energy: -110.020 Base-Backbone interact. energy: -0.174 local terms energy: -118.697522 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -24.496 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: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -390.858236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.858236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.233350 (E_RNA) where: Base-Base interactions energy: -265.829 where: short stacking energy: -104.809 Base-Backbone interact. energy: -0.120 local terms energy: -125.283883 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -498.732297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.732297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.866083 (E_RNA) where: Base-Base interactions energy: -330.895 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.091 local terms energy: -167.879594 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -483.554651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.554651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.979524 (E_RNA) where: Base-Base interactions energy: -340.167 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.565 local terms energy: -143.247798 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -478.457000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.457000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.909358 (E_RNA) where: Base-Base interactions energy: -318.098 where: short stacking energy: -141.027 Base-Backbone interact. energy: -0.540 local terms energy: -160.271055 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -466.123526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.123526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.400929 (E_RNA) where: Base-Base interactions energy: -300.590 where: short stacking energy: -139.382 Base-Backbone interact. energy: -0.066 local terms energy: -165.745545 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -47.251 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: 115 Temperature: 1.100000 Total energy: -442.010374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.010374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.435262 (E_RNA) where: Base-Base interactions energy: -306.506 where: short stacking energy: -125.072 Base-Backbone interact. energy: -0.871 local terms energy: -135.058360 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -424.492575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.492575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.874805 (E_RNA) where: Base-Base interactions energy: -283.096 where: short stacking energy: -117.125 Base-Backbone interact. energy: -0.899 local terms energy: -140.880174 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -415.157134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.157134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.427749 (E_RNA) where: Base-Base interactions energy: -278.537 where: short stacking energy: -117.310 Base-Backbone interact. energy: -0.340 local terms energy: -136.550861 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -32.915 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: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -403.019792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.019792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.635233 (E_RNA) where: Base-Base interactions energy: -263.209 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.231 local terms energy: -140.195435 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -418.168706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.168706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.963447 (E_RNA) where: Base-Base interactions energy: -279.358 where: short stacking energy: -127.789 Base-Backbone interact. energy: -0.038 local terms energy: -139.567282 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -388.705239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.705239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.451787 (E_RNA) where: Base-Base interactions energy: -267.855 where: short stacking energy: -110.499 Base-Backbone interact. energy: 0.750 local terms energy: -122.346535 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -31.542 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: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -507.166224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.166224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.312124 (E_RNA) where: Base-Base interactions energy: -344.296 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.001 local terms energy: -163.014819 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -494.921425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.921425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.180095 (E_RNA) where: Base-Base interactions energy: -343.577 where: short stacking energy: -143.035 Base-Backbone interact. energy: -0.074 local terms energy: -151.529045 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -484.555393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.555393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.841139 (E_RNA) where: Base-Base interactions energy: -323.062 where: short stacking energy: -148.799 Base-Backbone interact. energy: 0.707 local terms energy: -162.485858 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -45.507 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: 116 Temperature: 1.050000 Total energy: -467.101060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.101060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.297004 (E_RNA) where: Base-Base interactions energy: -318.405 where: short stacking energy: -150.653 Base-Backbone interact. energy: -0.368 local terms energy: -148.524251 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -443.705091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.705091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.463305 (E_RNA) where: Base-Base interactions energy: -307.227 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.108 local terms energy: -137.128018 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -426.507561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.507561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.806110 (E_RNA) where: Base-Base interactions energy: -292.528 where: short stacking energy: -128.896 Base-Backbone interact. energy: -0.267 local terms energy: -134.010774 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -420.219337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.219337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.464397 (E_RNA) where: Base-Base interactions energy: -296.585 where: short stacking energy: -130.307 Base-Backbone interact. energy: -0.442 local terms energy: -123.436899 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -30.488 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: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -396.241431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.241431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.909138 (E_RNA) where: Base-Base interactions energy: -271.194 where: short stacking energy: -108.320 Base-Backbone interact. energy: 0.690 local terms energy: -126.405349 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -407.434694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.434694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.908028 (E_RNA) where: Base-Base interactions energy: -276.217 where: short stacking energy: -127.846 Base-Backbone interact. energy: -0.135 local terms energy: -131.556011 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -31.424 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: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -388.148178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.148178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.601509 (E_RNA) where: Base-Base interactions energy: -273.170 where: short stacking energy: -117.929 Base-Backbone interact. energy: 1.345 local terms energy: -116.776347 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -31.429 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: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -500.551087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.551087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.604655 (E_RNA) where: Base-Base interactions energy: -337.158 where: short stacking energy: -156.274 Base-Backbone interact. energy: -1.586 local terms energy: -161.860721 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -492.057188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.057188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.223445 (E_RNA) where: Base-Base interactions energy: -345.297 where: short stacking energy: -151.400 Base-Backbone interact. energy: -1.447 local terms energy: -145.479552 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -39.038 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: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -474.940205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.940205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.075949 (E_RNA) where: Base-Base interactions energy: -327.835 where: short stacking energy: -145.602 Base-Backbone interact. energy: -0.201 local terms energy: -147.040238 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -44.496 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: 117 Temperature: 1.050000 Total energy: -451.892896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.892896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.161688 (E_RNA) where: Base-Base interactions energy: -312.295 where: short stacking energy: -144.068 Base-Backbone interact. energy: -1.555 local terms energy: -138.311366 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -439.651432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.651432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.849603 (E_RNA) where: Base-Base interactions energy: -296.446 where: short stacking energy: -132.314 Base-Backbone interact. energy: -0.320 local terms energy: -143.083880 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -437.241955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.241955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.410370 (E_RNA) where: Base-Base interactions energy: -295.122 where: short stacking energy: -126.453 Base-Backbone interact. energy: -0.562 local terms energy: -141.726259 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -39.806 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: 117 Temperature: 1.200000 Total energy: -412.199267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.199267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.432050 (E_RNA) where: Base-Base interactions energy: -278.622 where: short stacking energy: -121.199 Base-Backbone interact. energy: -0.791 local terms energy: -133.018532 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -36.827 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: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -400.814034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.814034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.780924 (E_RNA) where: Base-Base interactions energy: -281.371 where: short stacking energy: -114.423 Base-Backbone interact. energy: -0.491 local terms energy: -119.919775 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 0.967 (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: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -399.862346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.862346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.862346 (E_RNA) where: Base-Base interactions energy: -274.145 where: short stacking energy: -105.830 Base-Backbone interact. energy: 2.832 local terms energy: -128.549332 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -26.685 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: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -391.846375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.846375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.217680 (E_RNA) where: Base-Base interactions energy: -265.228 where: short stacking energy: -117.519 Base-Backbone interact. energy: -0.231 local terms energy: -126.759663 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -517.528334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.528334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.019642 (E_RNA) where: Base-Base interactions energy: -361.195 where: short stacking energy: -148.632 Base-Backbone interact. energy: -0.270 local terms energy: -156.554733 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -486.927387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.927387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.484237 (E_RNA) where: Base-Base interactions energy: -327.344 where: short stacking energy: -138.978 Base-Backbone interact. energy: -0.103 local terms energy: -160.037333 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -484.764789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.764789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.838521 (E_RNA) where: Base-Base interactions energy: -330.449 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.730 local terms energy: -153.659325 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -38.560 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: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -460.457507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.457507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.795876 (E_RNA) where: Base-Base interactions energy: -318.528 where: short stacking energy: -131.675 Base-Backbone interact. energy: -0.660 local terms energy: -141.607415 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -34.174 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: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -436.044767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.044767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.489864 (E_RNA) where: Base-Base interactions energy: -295.143 where: short stacking energy: -126.444 Base-Backbone interact. energy: -0.022 local terms energy: -141.324636 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -40.373 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: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -434.312984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.312984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.975698 (E_RNA) where: Base-Base interactions energy: -292.608 where: short stacking energy: -130.987 Base-Backbone interact. energy: -1.270 local terms energy: -141.097798 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -405.920240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.920240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.032339 (E_RNA) where: Base-Base interactions energy: -278.233 where: short stacking energy: -106.841 Base-Backbone interact. energy: -0.439 local terms energy: -127.360933 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -27.547 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: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -421.240449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.240449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.450362 (E_RNA) where: Base-Base interactions energy: -298.259 where: short stacking energy: -125.644 Base-Backbone interact. energy: 0.439 local terms energy: -123.630964 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -27.425 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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -403.508577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.508577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.137514 (E_RNA) where: Base-Base interactions energy: -276.774 where: short stacking energy: -123.070 Base-Backbone interact. energy: -0.754 local terms energy: -126.609907 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -390.694484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.694484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.409108 (E_RNA) where: Base-Base interactions energy: -271.001 where: short stacking energy: -111.041 Base-Backbone interact. energy: -0.243 local terms energy: -120.164784 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -512.260174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.260174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.390155 (E_RNA) where: Base-Base interactions energy: -346.182 where: short stacking energy: -149.298 Base-Backbone interact. energy: -0.178 local terms energy: -166.030785 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -46.332 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: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -490.843955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.843955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.206421 (E_RNA) where: Base-Base interactions energy: -323.003 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.032 local terms energy: -168.172044 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -464.806610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.806610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.193768 (E_RNA) where: Base-Base interactions energy: -313.348 where: short stacking energy: -143.353 Base-Backbone interact. energy: -0.051 local terms energy: -151.795172 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -450.623000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.623000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.740971 (E_RNA) where: Base-Base interactions energy: -313.468 where: short stacking energy: -142.858 Base-Backbone interact. energy: -0.089 local terms energy: -137.183841 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -41.039 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: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -444.278606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.278606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.610994 (E_RNA) where: Base-Base interactions energy: -297.391 where: short stacking energy: -130.668 Base-Backbone interact. energy: -0.320 local terms energy: -146.899640 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -438.630098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.630098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.203010 (E_RNA) where: Base-Base interactions energy: -289.247 where: short stacking energy: -129.711 Base-Backbone interact. energy: -1.294 local terms energy: -148.661885 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -35.054 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: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -420.893221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.893221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.647397 (E_RNA) where: Base-Base interactions energy: -284.935 where: short stacking energy: -123.906 Base-Backbone interact. energy: 0.216 local terms energy: -136.927897 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -28.300 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: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -419.474889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.474889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.268275 (E_RNA) where: Base-Base interactions energy: -276.540 where: short stacking energy: -126.037 Base-Backbone interact. energy: 0.080 local terms energy: -143.808515 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -410.687704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.687704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.231295 (E_RNA) where: Base-Base interactions energy: -282.134 where: short stacking energy: -121.030 Base-Backbone interact. energy: 0.035 local terms energy: -129.131640 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -36.276 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: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -384.280754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.280754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.908171 (E_RNA) where: Base-Base interactions energy: -255.524 where: short stacking energy: -107.239 Base-Backbone interact. energy: -0.921 local terms energy: -128.462848 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -500.110668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.110668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.218518 (E_RNA) where: Base-Base interactions energy: -354.995 where: short stacking energy: -142.896 Base-Backbone interact. energy: -0.305 local terms energy: -144.919123 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -42.744 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: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -475.483458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.483458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.817501 (E_RNA) where: Base-Base interactions energy: -320.397 where: short stacking energy: -151.564 Base-Backbone interact. energy: 0.493 local terms energy: -155.913191 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -464.670354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.670354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.048707 (E_RNA) where: Base-Base interactions energy: -310.901 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.114 local terms energy: -154.033552 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -455.411298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.411298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.565790 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -135.634 Base-Backbone interact. energy: -0.113 local terms energy: -142.243173 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -440.602075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.602075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.946272 (E_RNA) where: Base-Base interactions energy: -303.515 where: short stacking energy: -129.760 Base-Backbone interact. energy: -0.381 local terms energy: -137.050456 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -37.814 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: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -427.480441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.480441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.692113 (E_RNA) where: Base-Base interactions energy: -291.345 where: short stacking energy: -126.196 Base-Backbone interact. energy: -0.062 local terms energy: -136.285448 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -31.112 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: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -430.692960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.692960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.011018 (E_RNA) where: Base-Base interactions energy: -303.623 where: short stacking energy: -134.265 Base-Backbone interact. energy: -0.714 local terms energy: -126.674940 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -38.381 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: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -424.322131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.322131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.189579 (E_RNA) where: Base-Base interactions energy: -291.955 where: short stacking energy: -123.467 Base-Backbone interact. energy: -0.041 local terms energy: -133.193199 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -413.781804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.781804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.015446 (E_RNA) where: Base-Base interactions energy: -282.588 where: short stacking energy: -128.886 Base-Backbone interact. energy: -0.466 local terms energy: -130.961536 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -29.762 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: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -386.266812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.266812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.791989 (E_RNA) where: Base-Base interactions energy: -258.958 where: short stacking energy: -106.356 Base-Backbone interact. energy: -0.208 local terms energy: -127.625493 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -21.833 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: 121 Temperature: 0.900000 Total energy: -517.954949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.954949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.099525 (E_RNA) where: Base-Base interactions energy: -349.771 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.363 local terms energy: -167.965678 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -476.185174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.185174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.333482 (E_RNA) where: Base-Base interactions energy: -319.320 where: short stacking energy: -142.175 Base-Backbone interact. energy: -1.197 local terms energy: -155.817181 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -42.535 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: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -467.339658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.339658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.704239 (E_RNA) where: Base-Base interactions energy: -315.903 where: short stacking energy: -143.521 Base-Backbone interact. energy: -1.234 local terms energy: -150.567756 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -452.099313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.099313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.308292 (E_RNA) where: Base-Base interactions energy: -314.059 where: short stacking energy: -143.734 Base-Backbone interact. energy: -0.108 local terms energy: -138.140503 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -38.718 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: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -439.353394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.353394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.578204 (E_RNA) where: Base-Base interactions energy: -296.382 where: short stacking energy: -126.943 Base-Backbone interact. energy: -0.113 local terms energy: -143.082968 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -438.479306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.479306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.008778 (E_RNA) where: Base-Base interactions energy: -300.393 where: short stacking energy: -134.848 Base-Backbone interact. energy: -0.007 local terms energy: -138.607877 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -427.051072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.051072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.452287 (E_RNA) where: Base-Base interactions energy: -288.418 where: short stacking energy: -123.378 Base-Backbone interact. energy: -0.021 local terms energy: -139.013282 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -36.689 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: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -411.641070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.641070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.846856 (E_RNA) where: Base-Base interactions energy: -282.200 where: short stacking energy: -126.628 Base-Backbone interact. energy: -0.256 local terms energy: -129.390436 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -30.868 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: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -411.286339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.286339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.699883 (E_RNA) where: Base-Base interactions energy: -283.925 where: short stacking energy: -127.357 Base-Backbone interact. energy: -0.995 local terms energy: -126.779682 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -37.725 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: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -404.219080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.219080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.680256 (E_RNA) where: Base-Base interactions energy: -280.453 where: short stacking energy: -112.625 Base-Backbone interact. energy: -0.507 local terms energy: -123.719643 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -26.957 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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -514.299195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.299195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.629112 (E_RNA) where: Base-Base interactions energy: -352.941 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.017 local terms energy: -161.670477 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -478.583420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.583420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.691043 (E_RNA) where: Base-Base interactions energy: -323.224 where: short stacking energy: -149.449 Base-Backbone interact. energy: 0.605 local terms energy: -156.071834 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -43.524 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: 122 Temperature: 1.000000 Total energy: -479.556676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.556676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.728063 (E_RNA) where: Base-Base interactions energy: -329.442 where: short stacking energy: -150.816 Base-Backbone interact. energy: -0.173 local terms energy: -150.112461 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -40.176 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: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -455.150108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.150108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.346743 (E_RNA) where: Base-Base interactions energy: -307.726 where: short stacking energy: -140.196 Base-Backbone interact. energy: -0.008 local terms energy: -147.612667 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -445.421485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.421485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.853927 (E_RNA) where: Base-Base interactions energy: -308.787 where: short stacking energy: -135.906 Base-Backbone interact. energy: -0.272 local terms energy: -136.794792 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -444.875530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.875530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.942041 (E_RNA) where: Base-Base interactions energy: -296.713 where: short stacking energy: -130.630 Base-Backbone interact. energy: -0.633 local terms energy: -147.595801 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -34.861 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: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -418.473987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.473987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.702266 (E_RNA) where: Base-Base interactions energy: -278.241 where: short stacking energy: -117.577 Base-Backbone interact. energy: -1.018 local terms energy: -139.443322 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -396.083533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.083533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.506469 (E_RNA) where: Base-Base interactions energy: -269.054 where: short stacking energy: -110.264 Base-Backbone interact. energy: -0.278 local terms energy: -127.174597 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -29.877 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: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -402.699568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.699568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.797756 (E_RNA) where: Base-Base interactions energy: -267.993 where: short stacking energy: -113.008 Base-Backbone interact. energy: -0.194 local terms energy: -135.610658 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -32.190 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: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -376.292738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.292738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.536727 (E_RNA) where: Base-Base interactions energy: -258.319 where: short stacking energy: -103.116 Base-Backbone interact. energy: -0.089 local terms energy: -118.128616 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -516.688470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.688470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.820369 (E_RNA) where: Base-Base interactions energy: -353.440 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.016 local terms energy: -163.363532 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -46.104 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: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -477.437073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.437073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.652653 (E_RNA) where: Base-Base interactions energy: -314.426 where: short stacking energy: -146.557 Base-Backbone interact. energy: -0.019 local terms energy: -163.207938 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -482.598826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.598826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.638708 (E_RNA) where: Base-Base interactions energy: -319.688 where: short stacking energy: -146.912 Base-Backbone interact. energy: -0.918 local terms energy: -162.032664 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -45.168 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: 123 Temperature: 1.050000 Total energy: -462.363032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.363032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.492904 (E_RNA) where: Base-Base interactions energy: -308.342 where: short stacking energy: -136.561 Base-Backbone interact. energy: -0.051 local terms energy: -154.099871 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -41.906 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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -432.794822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.794822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.831969 (E_RNA) where: Base-Base interactions energy: -292.588 where: short stacking energy: -115.139 Base-Backbone interact. energy: -0.255 local terms energy: -139.989037 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -29.002 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: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -431.576755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.576755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.303014 (E_RNA) where: Base-Base interactions energy: -294.830 where: short stacking energy: -123.522 Base-Backbone interact. energy: -0.195 local terms energy: -137.277633 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -405.128550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.128550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.459249 (E_RNA) where: Base-Base interactions energy: -270.065 where: short stacking energy: -107.629 Base-Backbone interact. energy: -0.250 local terms energy: -135.143955 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -412.468830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.468830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.836818 (E_RNA) where: Base-Base interactions energy: -286.451 where: short stacking energy: -126.375 Base-Backbone interact. energy: 0.106 local terms energy: -126.492418 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -405.575930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.575930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.980347 (E_RNA) where: Base-Base interactions energy: -280.571 where: short stacking energy: -107.960 Base-Backbone interact. energy: -0.358 local terms energy: -125.050801 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -378.229924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.229924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.710932 (E_RNA) where: Base-Base interactions energy: -264.967 where: short stacking energy: -112.663 Base-Backbone interact. energy: 0.127 local terms energy: -113.870898 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -23.502 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: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -501.298364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.298364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.379881 (E_RNA) where: Base-Base interactions energy: -344.368 where: short stacking energy: -154.466 Base-Backbone interact. energy: -0.053 local terms energy: -156.958495 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -513.775755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.775755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.109347 (E_RNA) where: Base-Base interactions energy: -354.358 where: short stacking energy: -157.820 Base-Backbone interact. energy: -0.148 local terms energy: -159.603748 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -482.410416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.410416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.620720 (E_RNA) where: Base-Base interactions energy: -333.552 where: short stacking energy: -145.009 Base-Backbone interact. energy: -0.009 local terms energy: -149.059934 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -450.678328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.678328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.568897 (E_RNA) where: Base-Base interactions energy: -298.052 where: short stacking energy: -131.210 Base-Backbone interact. energy: -0.010 local terms energy: -153.506311 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -34.254 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -445.579470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.579470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.787035 (E_RNA) where: Base-Base interactions energy: -299.339 where: short stacking energy: -132.536 Base-Backbone interact. energy: 0.434 local terms energy: -146.881922 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -34.557 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: 124 Temperature: 1.150000 Total energy: -446.262480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.262480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.631361 (E_RNA) where: Base-Base interactions energy: -304.899 where: short stacking energy: -132.845 Base-Backbone interact. energy: -0.694 local terms energy: -141.038385 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -418.487627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.487627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.767102 (E_RNA) where: Base-Base interactions energy: -286.130 where: short stacking energy: -120.684 Base-Backbone interact. energy: -0.961 local terms energy: -131.676104 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -27.834 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: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -406.853077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.853077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.205832 (E_RNA) where: Base-Base interactions energy: -283.717 where: short stacking energy: -115.215 Base-Backbone interact. energy: -0.822 local terms energy: -122.667260 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -396.914828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.914828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.397702 (E_RNA) where: Base-Base interactions energy: -272.783 where: short stacking energy: -110.532 Base-Backbone interact. energy: 0.123 local terms energy: -124.737073 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -26.090 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: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -399.965664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.965664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.141742 (E_RNA) where: Base-Base interactions energy: -277.461 where: short stacking energy: -110.051 Base-Backbone interact. energy: -0.098 local terms energy: -122.582754 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -25.889 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: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -511.682650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.682650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.029313 (E_RNA) where: Base-Base interactions energy: -357.351 where: short stacking energy: -152.931 Base-Backbone interact. energy: 0.433 local terms energy: -155.111900 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -43.965 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: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -501.162668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.162668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.786712 (E_RNA) where: Base-Base interactions energy: -340.383 where: short stacking energy: -151.600 Base-Backbone interact. energy: -0.216 local terms energy: -161.187883 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -43.194 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: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -459.581500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.581500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.869716 (E_RNA) where: Base-Base interactions energy: -303.344 where: short stacking energy: -139.392 Base-Backbone interact. energy: -0.486 local terms energy: -156.039560 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -469.602388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.602388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.918916 (E_RNA) where: Base-Base interactions energy: -317.433 where: short stacking energy: -140.821 Base-Backbone interact. energy: -0.562 local terms energy: -151.924321 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -44.243 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: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -460.882469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.882469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.343696 (E_RNA) where: Base-Base interactions energy: -306.232 where: short stacking energy: -148.539 Base-Backbone interact. energy: -1.071 local terms energy: -154.040575 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -44.170 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: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -436.223785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.223785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.618549 (E_RNA) where: Base-Base interactions energy: -299.665 where: short stacking energy: -122.905 Base-Backbone interact. energy: -0.098 local terms energy: -136.856147 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -35.159 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: 1 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -419.850988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.850988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.481327 (E_RNA) where: Base-Base interactions energy: -276.896 where: short stacking energy: -122.250 Base-Backbone interact. energy: 0.013 local terms energy: -143.597503 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -33.846 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: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -402.398693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.398693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.464233 (E_RNA) where: Base-Base interactions energy: -278.723 where: short stacking energy: -116.205 Base-Backbone interact. energy: -0.683 local terms energy: -127.058477 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 4.066 (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: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -391.945855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.945855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.162858 (E_RNA) where: Base-Base interactions energy: -267.665 where: short stacking energy: -103.510 Base-Backbone interact. energy: 1.532 local terms energy: -126.029522 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -24.170 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: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -395.053830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.053830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.244221 (E_RNA) where: Base-Base interactions energy: -275.333 where: short stacking energy: -107.082 Base-Backbone interact. energy: -0.261 local terms energy: -119.650147 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -32.306 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: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -501.399763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.399763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.759090 (E_RNA) where: Base-Base interactions energy: -332.216 where: short stacking energy: -139.401 Base-Backbone interact. energy: -0.206 local terms energy: -169.337040 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -518.769683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.769683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.026829 (E_RNA) where: Base-Base interactions energy: -351.801 where: short stacking energy: -158.695 Base-Backbone interact. energy: -1.125 local terms energy: -166.100761 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -48.372 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: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -478.400559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.400559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.465854 (E_RNA) where: Base-Base interactions energy: -319.754 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.237 local terms energy: -158.474984 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -450.417478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.417478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.840382 (E_RNA) where: Base-Base interactions energy: -313.262 where: short stacking energy: -138.930 Base-Backbone interact. energy: -0.796 local terms energy: -136.781886 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -436.629084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.629084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.034217 (E_RNA) where: Base-Base interactions energy: -300.168 where: short stacking energy: -137.363 Base-Backbone interact. energy: -0.371 local terms energy: -136.495357 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -416.577425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.577425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.837588 (E_RNA) where: Base-Base interactions energy: -279.470 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.244 local terms energy: -137.123531 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -32.904 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: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -393.512112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.512112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.601896 (E_RNA) where: Base-Base interactions energy: -269.589 where: short stacking energy: -121.189 Base-Backbone interact. energy: 0.905 local terms energy: -128.917078 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -395.304855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.304855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.602598 (E_RNA) where: Base-Base interactions energy: -282.848 where: short stacking energy: -103.424 Base-Backbone interact. energy: -0.089 local terms energy: -112.666204 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -28.059 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: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -389.596676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.596676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.203290 (E_RNA) where: Base-Base interactions energy: -262.684 where: short stacking energy: -107.307 Base-Backbone interact. energy: -0.312 local terms energy: -127.206826 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -377.620244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.620244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.097722 (E_RNA) where: Base-Base interactions energy: -260.668 where: short stacking energy: -115.233 Base-Backbone interact. energy: -0.316 local terms energy: -117.113906 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -500.325015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.325015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.855847 (E_RNA) where: Base-Base interactions energy: -337.383 where: short stacking energy: -147.865 Base-Backbone interact. energy: 0.144 local terms energy: -163.617046 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -512.936965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.936965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.147510 (E_RNA) where: Base-Base interactions energy: -345.753 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.147 local terms energy: -167.247822 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -46.168 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: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -474.055894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.055894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.126079 (E_RNA) where: Base-Base interactions energy: -315.945 where: short stacking energy: -145.274 Base-Backbone interact. energy: -0.580 local terms energy: -157.601261 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -453.053020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.053020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.353687 (E_RNA) where: Base-Base interactions energy: -318.797 where: short stacking energy: -139.183 Base-Backbone interact. energy: -0.319 local terms energy: -134.238044 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -465.002649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.002649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.062094 (E_RNA) where: Base-Base interactions energy: -308.217 where: short stacking energy: -144.428 Base-Backbone interact. energy: -0.307 local terms energy: -156.538576 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -45.233 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: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -422.309495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.309495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.395069 (E_RNA) where: Base-Base interactions energy: -272.007 where: short stacking energy: -121.283 Base-Backbone interact. energy: -0.031 local terms energy: -155.357236 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -407.136654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.136654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.839416 (E_RNA) where: Base-Base interactions energy: -284.456 where: short stacking energy: -122.962 Base-Backbone interact. energy: -0.200 local terms energy: -123.183238 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -29.948 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: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -422.674150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.674150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.849776 (E_RNA) where: Base-Base interactions energy: -282.451 where: short stacking energy: -120.856 Base-Backbone interact. energy: -0.113 local terms energy: -140.285814 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -37.084 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -398.305418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.305418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.821180 (E_RNA) where: Base-Base interactions energy: -272.742 where: short stacking energy: -116.205 Base-Backbone interact. energy: -0.568 local terms energy: -125.510578 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -389.020648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.020648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.635224 (E_RNA) where: Base-Base interactions energy: -266.953 where: short stacking energy: -113.253 Base-Backbone interact. energy: 0.229 local terms energy: -122.911566 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -35.700 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: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -515.060417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.060417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.418267 (E_RNA) where: Base-Base interactions energy: -353.001 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.904 local terms energy: -161.513341 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -485.276230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.276230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.429734 (E_RNA) where: Base-Base interactions energy: -330.623 where: short stacking energy: -134.482 Base-Backbone interact. energy: -0.656 local terms energy: -154.150172 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -40.456 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: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -451.082783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.082783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.272154 (E_RNA) where: Base-Base interactions energy: -301.862 where: short stacking energy: -132.040 Base-Backbone interact. energy: 2.565 local terms energy: -151.974618 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -440.652985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.652985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.839620 (E_RNA) where: Base-Base interactions energy: -298.152 where: short stacking energy: -126.254 Base-Backbone interact. energy: -0.377 local terms energy: -142.310083 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -468.784591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.784591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.899127 (E_RNA) where: Base-Base interactions energy: -329.078 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.169 local terms energy: -139.651394 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -422.521955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.521955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.962030 (E_RNA) where: Base-Base interactions energy: -290.140 where: short stacking energy: -125.121 Base-Backbone interact. energy: -0.035 local terms energy: -135.787315 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -433.935871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.935871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.798643 (E_RNA) where: Base-Base interactions energy: -301.829 where: short stacking energy: -115.731 Base-Backbone interact. energy: -0.406 local terms energy: -132.563146 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -34.978 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: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -396.601396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.601396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.034348 (E_RNA) where: Base-Base interactions energy: -279.380 where: short stacking energy: -108.515 Base-Backbone interact. energy: 0.385 local terms energy: -118.038697 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -25.205 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: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -398.638157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.638157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.408309 (E_RNA) where: Base-Base interactions energy: -284.341 where: short stacking energy: -118.635 Base-Backbone interact. energy: -0.692 local terms energy: -114.374726 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -383.289749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.289749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.810422 (E_RNA) where: Base-Base interactions energy: -256.430 where: short stacking energy: -105.644 Base-Backbone interact. energy: -0.606 local terms energy: -126.774596 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -30.239 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: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -506.977558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.977558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.159132 (E_RNA) where: Base-Base interactions energy: -347.417 where: short stacking energy: -153.198 Base-Backbone interact. energy: -0.103 local terms energy: -159.639164 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -512.857580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.857580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.901852 (E_RNA) where: Base-Base interactions energy: -348.309 where: short stacking energy: -153.714 Base-Backbone interact. energy: -0.741 local terms energy: -163.852305 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -45.855 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: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -467.627748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.627748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.967212 (E_RNA) where: Base-Base interactions energy: -302.481 where: short stacking energy: -137.863 Base-Backbone interact. energy: -0.435 local terms energy: -165.051968 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -472.813184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.813184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.870201 (E_RNA) where: Base-Base interactions energy: -327.501 where: short stacking energy: -143.129 Base-Backbone interact. energy: -0.092 local terms energy: -145.277936 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -437.079419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.079419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.649457 (E_RNA) where: Base-Base interactions energy: -299.715 where: short stacking energy: -130.113 Base-Backbone interact. energy: 0.631 local terms energy: -138.565664 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -36.784 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: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -438.298177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.298177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.737038 (E_RNA) where: Base-Base interactions energy: -301.803 where: short stacking energy: -128.217 Base-Backbone interact. energy: -1.095 local terms energy: -135.839083 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -33.233 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -410.128854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.128854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.722441 (E_RNA) where: Base-Base interactions energy: -279.534 where: short stacking energy: -115.514 Base-Backbone interact. energy: -0.596 local terms energy: -133.592010 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 3.594 (S_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: 129 Temperature: 1.250000 Total energy: -397.670357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.670357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.181544 (E_RNA) where: Base-Base interactions energy: -274.751 where: short stacking energy: -112.485 Base-Backbone interact. energy: -0.772 local terms energy: -122.658632 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -410.061782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.061782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.262469 (E_RNA) where: Base-Base interactions energy: -279.018 where: short stacking energy: -116.854 Base-Backbone interact. energy: -1.347 local terms energy: -129.897874 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -29.444 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: 129 Temperature: 1.350000 Total energy: -386.107858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.107858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.666511 (E_RNA) where: Base-Base interactions energy: -256.340 where: short stacking energy: -110.153 Base-Backbone interact. energy: -0.272 local terms energy: -130.054127 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -28.822 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: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -510.364429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.364429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.568581 (E_RNA) where: Base-Base interactions energy: -339.514 where: short stacking energy: -151.997 Base-Backbone interact. energy: 0.232 local terms energy: -171.286386 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -44.198 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: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -500.781874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.781874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.958316 (E_RNA) where: Base-Base interactions energy: -342.084 where: short stacking energy: -144.582 Base-Backbone interact. energy: 0.927 local terms energy: -159.800767 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -41.800 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: 130 Temperature: 1.000000 Total energy: -476.227658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.227658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.887672 (E_RNA) where: Base-Base interactions energy: -321.772 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.174 local terms energy: -154.941739 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -45.204 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: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -452.661108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.661108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.877541 (E_RNA) where: Base-Base interactions energy: -302.506 where: short stacking energy: -132.250 Base-Backbone interact. energy: -0.162 local terms energy: -150.208592 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -35.480 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -427.177110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.177110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.492467 (E_RNA) where: Base-Base interactions energy: -288.625 where: short stacking energy: -134.910 Base-Backbone interact. energy: -0.055 local terms energy: -138.812637 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -36.764 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: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -444.988810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.988810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.321074 (E_RNA) where: Base-Base interactions energy: -303.768 where: short stacking energy: -134.179 Base-Backbone interact. energy: -1.326 local terms energy: -140.227324 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -414.161740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.161740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.379643 (E_RNA) where: Base-Base interactions energy: -282.972 where: short stacking energy: -112.261 Base-Backbone interact. energy: -0.392 local terms energy: -131.015497 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -417.460626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.460626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.762078 (E_RNA) where: Base-Base interactions energy: -295.185 where: short stacking energy: -130.304 Base-Backbone interact. energy: -0.543 local terms energy: -124.033490 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -401.145371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.145371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.631217 (E_RNA) where: Base-Base interactions energy: -270.382 where: short stacking energy: -110.105 Base-Backbone interact. energy: -0.460 local terms energy: -130.789299 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -32.347 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -386.841529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.841529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.201790 (E_RNA) where: Base-Base interactions energy: -260.741 where: short stacking energy: -103.223 Base-Backbone interact. energy: -0.242 local terms energy: -126.218760 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -25.696 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -507.687851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.687851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.868560 (E_RNA) where: Base-Base interactions energy: -343.534 where: short stacking energy: -144.114 Base-Backbone interact. energy: -0.794 local terms energy: -163.540396 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -39.916 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: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -507.249802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.249802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.458660 (E_RNA) where: Base-Base interactions energy: -350.666 where: short stacking energy: -151.891 Base-Backbone interact. energy: -0.593 local terms energy: -156.199904 where: bonds (distance) C4'-P energy: -30.882 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -467.607413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.607413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.903074 (E_RNA) where: Base-Base interactions energy: -312.092 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.329 local terms energy: -155.481658 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -43.405 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: 131 Temperature: 1.050000 Total energy: -445.529271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.529271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.104432 (E_RNA) where: Base-Base interactions energy: -304.265 where: short stacking energy: -128.261 Base-Backbone interact. energy: -0.363 local terms energy: -141.476935 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -34.659 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: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -461.275235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.275235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.379175 (E_RNA) where: Base-Base interactions energy: -311.114 where: short stacking energy: -146.900 Base-Backbone interact. energy: -0.314 local terms energy: -149.951109 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -37.955 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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -427.379092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.379092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.554114 (E_RNA) where: Base-Base interactions energy: -296.288 where: short stacking energy: -126.155 Base-Backbone interact. energy: -0.266 local terms energy: -131.000190 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -33.311 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: 131 Temperature: 1.200000 Total energy: -407.615938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.615938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.192032 (E_RNA) where: Base-Base interactions energy: -280.330 where: short stacking energy: -113.289 Base-Backbone interact. energy: -0.213 local terms energy: -127.649265 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -405.035159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.035159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.214630 (E_RNA) where: Base-Base interactions energy: -278.682 where: short stacking energy: -118.645 Base-Backbone interact. energy: -0.357 local terms energy: -126.175242 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -32.778 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: 131 Temperature: 1.300000 Total energy: -377.310509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.310509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.411560 (E_RNA) where: Base-Base interactions energy: -262.407 where: short stacking energy: -102.952 Base-Backbone interact. energy: -0.258 local terms energy: -117.746434 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -28.201 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -386.266255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.266255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.958487 (E_RNA) where: Base-Base interactions energy: -268.056 where: short stacking energy: -111.405 Base-Backbone interact. energy: -0.396 local terms energy: -118.506586 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -513.938329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.938329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.972089 (E_RNA) where: Base-Base interactions energy: -356.949 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.780 local terms energy: -156.243325 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -498.541088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.541088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.768432 (E_RNA) where: Base-Base interactions energy: -336.971 where: short stacking energy: -139.967 Base-Backbone interact. energy: -1.341 local terms energy: -160.455613 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -40.406 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: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -478.685558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.685558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.689676 (E_RNA) where: Base-Base interactions energy: -333.469 where: short stacking energy: -150.735 Base-Backbone interact. energy: 1.186 local terms energy: -146.406551 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -39.686 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: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -454.206898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.206898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.614859 (E_RNA) where: Base-Base interactions energy: -308.221 where: short stacking energy: -132.838 Base-Backbone interact. energy: 1.661 local terms energy: -148.054922 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -439.490943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.490943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.744429 (E_RNA) where: Base-Base interactions energy: -294.194 where: short stacking energy: -122.350 Base-Backbone interact. energy: -0.420 local terms energy: -145.129985 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -33.739 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: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -442.456289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.456289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.647173 (E_RNA) where: Base-Base interactions energy: -295.015 where: short stacking energy: -133.422 Base-Backbone interact. energy: -0.257 local terms energy: -147.374693 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -37.880 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: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -419.987998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.987998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.042898 (E_RNA) where: Base-Base interactions energy: -291.277 where: short stacking energy: -121.532 Base-Backbone interact. energy: 1.147 local terms energy: -129.912676 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -36.911 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: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -410.443771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.443771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.596975 (E_RNA) where: Base-Base interactions energy: -286.146 where: short stacking energy: -120.858 Base-Backbone interact. energy: 1.385 local terms energy: -125.836305 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -396.541332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.541332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.974008 (E_RNA) where: Base-Base interactions energy: -257.050 where: short stacking energy: -107.938 Base-Backbone interact. energy: -0.034 local terms energy: -140.890138 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -29.684 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -388.107819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.107819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.764045 (E_RNA) where: Base-Base interactions energy: -268.201 where: short stacking energy: -110.463 Base-Backbone interact. energy: -0.327 local terms energy: -120.235731 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -513.560760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.560760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.810088 (E_RNA) where: Base-Base interactions energy: -354.041 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.333 local terms energy: -159.435931 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -487.722671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.722671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.926947 (E_RNA) where: Base-Base interactions energy: -325.389 where: short stacking energy: -136.314 Base-Backbone interact. energy: 0.180 local terms energy: -162.718230 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -36.921 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: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -481.340671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.340671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.700489 (E_RNA) where: Base-Base interactions energy: -328.822 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.083 local terms energy: -152.795294 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -44.303 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -460.096397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.096397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.419644 (E_RNA) where: Base-Base interactions energy: -309.516 where: short stacking energy: -136.473 Base-Backbone interact. energy: -0.198 local terms energy: -150.705340 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -432.444309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.444309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.924612 (E_RNA) where: Base-Base interactions energy: -296.212 where: short stacking energy: -124.145 Base-Backbone interact. energy: -0.149 local terms energy: -136.564182 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -424.218981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.218981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.611908 (E_RNA) where: Base-Base interactions energy: -282.718 where: short stacking energy: -120.647 Base-Backbone interact. energy: -0.152 local terms energy: -141.742244 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -32.307 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: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -415.135702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.135702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.656222 (E_RNA) where: Base-Base interactions energy: -276.766 where: short stacking energy: -116.753 Base-Backbone interact. energy: 0.598 local terms energy: -139.488684 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -31.733 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: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -419.719651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.719651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.020390 (E_RNA) where: Base-Base interactions energy: -292.149 where: short stacking energy: -125.603 Base-Backbone interact. energy: -0.507 local terms energy: -127.364504 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -398.606286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.606286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.588025 (E_RNA) where: Base-Base interactions energy: -270.960 where: short stacking energy: -113.988 Base-Backbone interact. energy: -0.177 local terms energy: -128.450397 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -387.248513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.248513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.725792 (E_RNA) where: Base-Base interactions energy: -264.869 where: short stacking energy: -113.492 Base-Backbone interact. energy: -0.440 local terms energy: -122.417172 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -482.722752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.722752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.780113 (E_RNA) where: Base-Base interactions energy: -331.083 where: short stacking energy: -126.083 Base-Backbone interact. energy: -0.294 local terms energy: -151.403024 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -29.965 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: 134 Temperature: 0.950000 Total energy: -503.857854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.857854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.201504 (E_RNA) where: Base-Base interactions energy: -350.498 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.196 local terms energy: -153.506973 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -36.723 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: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -472.374630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.374630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.640143 (E_RNA) where: Base-Base interactions energy: -322.911 where: short stacking energy: -140.986 Base-Backbone interact. energy: -0.223 local terms energy: -149.506313 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -39.265 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: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -452.023762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.023762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.375764 (E_RNA) where: Base-Base interactions energy: -306.837 where: short stacking energy: -134.862 Base-Backbone interact. energy: 0.230 local terms energy: -145.768159 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -433.673772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.673772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.798296 (E_RNA) where: Base-Base interactions energy: -293.258 where: short stacking energy: -118.770 Base-Backbone interact. energy: -0.341 local terms energy: -140.199615 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -31.316 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: 134 Temperature: 1.150000 Total energy: -444.874825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.874825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.203182 (E_RNA) where: Base-Base interactions energy: -295.634 where: short stacking energy: -133.264 Base-Backbone interact. energy: -0.014 local terms energy: -149.555713 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -432.831383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.831383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.294756 (E_RNA) where: Base-Base interactions energy: -285.322 where: short stacking energy: -123.876 Base-Backbone interact. energy: -0.018 local terms energy: -147.954024 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -416.648795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.648795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.024239 (E_RNA) where: Base-Base interactions energy: -287.504 where: short stacking energy: -125.316 Base-Backbone interact. energy: -0.324 local terms energy: -129.196290 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -35.364 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: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -379.975322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.975322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.495792 (E_RNA) where: Base-Base interactions energy: -256.629 where: short stacking energy: -97.483 Base-Backbone interact. energy: -0.469 local terms energy: -123.397742 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -25.189 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: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -363.376028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.376028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.755983 (E_RNA) where: Base-Base interactions energy: -252.609 where: short stacking energy: -110.239 Base-Backbone interact. energy: 0.928 local terms energy: -112.074794 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -23.647 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: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -488.311550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.311550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.898364 (E_RNA) where: Base-Base interactions energy: -333.933 where: short stacking energy: -152.082 Base-Backbone interact. energy: -0.023 local terms energy: -154.942332 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -42.281 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: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -500.837352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.837352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.495246 (E_RNA) where: Base-Base interactions energy: -348.531 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.204 local terms energy: -152.760186 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -463.616324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.616324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.993275 (E_RNA) where: Base-Base interactions energy: -312.391 where: short stacking energy: -138.254 Base-Backbone interact. energy: -0.065 local terms energy: -151.537501 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -38.609 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: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -454.145206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.145206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.421042 (E_RNA) where: Base-Base interactions energy: -304.793 where: short stacking energy: -137.565 Base-Backbone interact. energy: 0.253 local terms energy: -149.881175 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -31.614 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: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -442.091548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.091548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.640603 (E_RNA) where: Base-Base interactions energy: -297.621 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.067 local terms energy: -144.952768 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -437.497512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.497512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.797648 (E_RNA) where: Base-Base interactions energy: -305.671 where: short stacking energy: -140.285 Base-Backbone interact. energy: 0.147 local terms energy: -132.273524 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -419.790291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.790291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.142816 (E_RNA) where: Base-Base interactions energy: -291.997 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.157 local terms energy: -127.989436 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -38.812 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: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -404.628147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.628147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.178118 (E_RNA) where: Base-Base interactions energy: -287.550 where: short stacking energy: -117.224 Base-Backbone interact. energy: -0.546 local terms energy: -117.082231 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -33.372 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: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -389.406847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.406847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.654233 (E_RNA) where: Base-Base interactions energy: -274.312 where: short stacking energy: -119.196 Base-Backbone interact. energy: -0.443 local terms energy: -114.899019 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -7.348 tors. eta vs tors. theta energy: -28.560 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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -408.446260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.446260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.584142 (E_RNA) where: Base-Base interactions energy: -275.393 where: short stacking energy: -115.300 Base-Backbone interact. energy: -0.133 local terms energy: -133.057983 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -31.995 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: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -512.066755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.066755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.426965 (E_RNA) where: Base-Base interactions energy: -348.719 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.011 local terms energy: -163.696352 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -496.071412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.071412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.350888 (E_RNA) where: Base-Base interactions energy: -353.856 where: short stacking energy: -153.836 Base-Backbone interact. energy: -0.228 local terms energy: -142.266646 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -459.842414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.842414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.912566 (E_RNA) where: Base-Base interactions energy: -311.150 where: short stacking energy: -136.707 Base-Backbone interact. energy: -0.019 local terms energy: -148.743493 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -39.777 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: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -479.585272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.585272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.879143 (E_RNA) where: Base-Base interactions energy: -337.422 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.500 local terms energy: -141.957397 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -436.069161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.069161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.185546 (E_RNA) where: Base-Base interactions energy: -299.036 where: short stacking energy: -134.583 Base-Backbone interact. energy: -0.622 local terms energy: -136.526994 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -36.828 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: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -424.668878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.668878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.034577 (E_RNA) where: Base-Base interactions energy: -281.281 where: short stacking energy: -127.839 Base-Backbone interact. energy: -0.165 local terms energy: -143.589224 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -414.096833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.096833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.576893 (E_RNA) where: Base-Base interactions energy: -291.150 where: short stacking energy: -131.538 Base-Backbone interact. energy: -0.501 local terms energy: -122.925216 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -396.427866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.427866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.288597 (E_RNA) where: Base-Base interactions energy: -263.713 where: short stacking energy: -112.647 Base-Backbone interact. energy: -0.307 local terms energy: -133.269137 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -413.103009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.103009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.987197 (E_RNA) where: Base-Base interactions energy: -302.987 where: short stacking energy: -131.305 Base-Backbone interact. energy: -0.088 local terms energy: -110.912926 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -390.885305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.885305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.737515 (E_RNA) where: Base-Base interactions energy: -258.731 where: short stacking energy: -116.703 Base-Backbone interact. energy: 0.710 local terms energy: -133.716526 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -33.936 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: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -494.353364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.353364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.792778 (E_RNA) where: Base-Base interactions energy: -323.019 where: short stacking energy: -158.959 Base-Backbone interact. energy: -0.354 local terms energy: -171.419402 where: bonds (distance) C4'-P energy: -36.622 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -491.133121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.133121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.196940 (E_RNA) where: Base-Base interactions energy: -349.669 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.539 local terms energy: -140.988939 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -471.590179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.590179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.768457 (E_RNA) where: Base-Base interactions energy: -312.448 where: short stacking energy: -139.670 Base-Backbone interact. energy: -0.209 local terms energy: -159.112280 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -430.547392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.547392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.372685 (E_RNA) where: Base-Base interactions energy: -285.871 where: short stacking energy: -124.774 Base-Backbone interact. energy: -0.300 local terms energy: -145.201462 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -455.291733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.291733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.702871 (E_RNA) where: Base-Base interactions energy: -299.860 where: short stacking energy: -143.516 Base-Backbone interact. energy: 0.035 local terms energy: -155.877221 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -39.807 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: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -440.769420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.769420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.980858 (E_RNA) where: Base-Base interactions energy: -302.968 where: short stacking energy: -120.888 Base-Backbone interact. energy: -0.406 local terms energy: -137.606299 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -416.836797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.836797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.416298 (E_RNA) where: Base-Base interactions energy: -273.634 where: short stacking energy: -123.628 Base-Backbone interact. energy: -0.268 local terms energy: -143.514402 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -421.576070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.576070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.632020 (E_RNA) where: Base-Base interactions energy: -287.774 where: short stacking energy: -111.118 Base-Backbone interact. energy: -0.501 local terms energy: -133.356517 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -30.517 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: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -384.427850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.427850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.811634 (E_RNA) where: Base-Base interactions energy: -273.083 where: short stacking energy: -108.336 Base-Backbone interact. energy: -0.257 local terms energy: -114.471452 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -389.578518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.578518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.414616 (E_RNA) where: Base-Base interactions energy: -266.059 where: short stacking energy: -114.653 Base-Backbone interact. energy: -0.036 local terms energy: -124.319307 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -489.796428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.796428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.208765 (E_RNA) where: Base-Base interactions energy: -324.958 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.039 local terms energy: -165.212045 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -47.565 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -495.589418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.589418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.639045 (E_RNA) where: Base-Base interactions energy: -339.005 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.283 local terms energy: -156.351300 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -39.983 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: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -462.596381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.596381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.965862 (E_RNA) where: Base-Base interactions energy: -309.834 where: short stacking energy: -138.539 Base-Backbone interact. energy: -0.006 local terms energy: -153.125484 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -41.980 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: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -462.661069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.661069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.175204 (E_RNA) where: Base-Base interactions energy: -316.542 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.219 local terms energy: -146.413801 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -40.119 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: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -458.975644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.975644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.194523 (E_RNA) where: Base-Base interactions energy: -306.519 where: short stacking energy: -128.988 Base-Backbone interact. energy: -0.409 local terms energy: -152.266594 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -440.594764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.594764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.599479 (E_RNA) where: Base-Base interactions energy: -292.576 where: short stacking energy: -138.330 Base-Backbone interact. energy: -0.768 local terms energy: -148.255531 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -445.576922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.576922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.829338 (E_RNA) where: Base-Base interactions energy: -305.762 where: short stacking energy: -128.891 Base-Backbone interact. energy: -1.075 local terms energy: -138.992611 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -409.827077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.827077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.152251 (E_RNA) where: Base-Base interactions energy: -275.261 where: short stacking energy: -117.386 Base-Backbone interact. energy: -0.258 local terms energy: -134.632898 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -30.535 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: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -376.246484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.246484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.496556 (E_RNA) where: Base-Base interactions energy: -269.462 where: short stacking energy: -108.250 Base-Backbone interact. energy: -0.338 local terms energy: -110.696586 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -392.370351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.370351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.850661 (E_RNA) where: Base-Base interactions energy: -274.831 where: short stacking energy: -117.998 Base-Backbone interact. energy: -0.221 local terms energy: -117.798478 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -31.322 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: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -497.733176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.733176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.070975 (E_RNA) where: Base-Base interactions energy: -331.557 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.043 local terms energy: -166.470796 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -488.058112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.058112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.184362 (E_RNA) where: Base-Base interactions energy: -344.680 where: short stacking energy: -148.625 Base-Backbone interact. energy: 0.242 local terms energy: -143.745894 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -37.663 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: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -458.230962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.230962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.493712 (E_RNA) where: Base-Base interactions energy: -314.355 where: short stacking energy: -143.019 Base-Backbone interact. energy: -0.668 local terms energy: -143.470678 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -455.855212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.855212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.976380 (E_RNA) where: Base-Base interactions energy: -302.587 where: short stacking energy: -132.404 Base-Backbone interact. energy: 0.731 local terms energy: -154.121296 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -42.533 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: 139 Temperature: 1.100000 Total energy: -439.649984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.649984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.762709 (E_RNA) where: Base-Base interactions energy: -306.293 where: short stacking energy: -131.211 Base-Backbone interact. energy: -0.290 local terms energy: -133.179497 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -28.148 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: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -436.363407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.363407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.855908 (E_RNA) where: Base-Base interactions energy: -299.322 where: short stacking energy: -127.995 Base-Backbone interact. energy: -0.552 local terms energy: -136.981294 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -33.320 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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -418.915460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.915460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.878906 (E_RNA) where: Base-Base interactions energy: -282.833 where: short stacking energy: -120.906 Base-Backbone interact. energy: -0.298 local terms energy: -136.748163 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -394.771684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.771684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.869550 (E_RNA) where: Base-Base interactions energy: -271.163 where: short stacking energy: -110.396 Base-Backbone interact. energy: -0.083 local terms energy: -126.624261 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -27.065 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -399.805158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.805158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.219391 (E_RNA) where: Base-Base interactions energy: -284.671 where: short stacking energy: -119.251 Base-Backbone interact. energy: 0.882 local terms energy: -116.430219 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -28.532 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: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -390.416280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.416280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.325858 (E_RNA) where: Base-Base interactions energy: -261.762 where: short stacking energy: -113.953 Base-Backbone interact. energy: -0.068 local terms energy: -129.495748 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -486.058659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.058659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.379988 (E_RNA) where: Base-Base interactions energy: -320.887 where: short stacking energy: -144.089 Base-Backbone interact. energy: 0.575 local terms energy: -166.067379 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -43.332 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: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -471.852866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.852866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.239554 (E_RNA) where: Base-Base interactions energy: -313.004 where: short stacking energy: -144.428 Base-Backbone interact. energy: -0.306 local terms energy: -158.929485 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -465.626248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.626248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.927688 (E_RNA) where: Base-Base interactions energy: -309.783 where: short stacking energy: -148.744 Base-Backbone interact. energy: -0.130 local terms energy: -156.014836 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -458.288465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.288465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.938717 (E_RNA) where: Base-Base interactions energy: -306.481 where: short stacking energy: -141.077 Base-Backbone interact. energy: -0.589 local terms energy: -151.868002 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -446.299196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.299196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.483182 (E_RNA) where: Base-Base interactions energy: -297.348 where: short stacking energy: -126.998 Base-Backbone interact. energy: 0.319 local terms energy: -149.453247 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -441.967524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.967524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.057189 (E_RNA) where: Base-Base interactions energy: -296.011 where: short stacking energy: -129.304 Base-Backbone interact. energy: -0.608 local terms energy: -145.438596 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -37.794 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: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -415.167118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.167118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.006009 (E_RNA) where: Base-Base interactions energy: -288.350 where: short stacking energy: -116.001 Base-Backbone interact. energy: -1.063 local terms energy: -129.592347 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -21.815 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: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -408.015485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.015485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.202294 (E_RNA) where: Base-Base interactions energy: -274.698 where: short stacking energy: -112.142 Base-Backbone interact. energy: -0.543 local terms energy: -132.961454 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -34.549 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: 140 Temperature: 1.300000 Total energy: -363.942502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.942502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.372534 (E_RNA) where: Base-Base interactions energy: -243.313 where: short stacking energy: -101.794 Base-Backbone interact. energy: -0.395 local terms energy: -122.664141 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -372.269326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.269326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.853938 (E_RNA) where: Base-Base interactions energy: -255.933 where: short stacking energy: -105.212 Base-Backbone interact. energy: 0.335 local terms energy: -117.256195 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -487.241764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.241764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.678973 (E_RNA) where: Base-Base interactions energy: -326.329 where: short stacking energy: -149.857 Base-Backbone interact. energy: -1.007 local terms energy: -160.342955 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -478.224139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.224139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.412149 (E_RNA) where: Base-Base interactions energy: -322.329 where: short stacking energy: -149.111 Base-Backbone interact. energy: -1.276 local terms energy: -154.807433 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -39.111 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -474.035125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.035125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.309606 (E_RNA) where: Base-Base interactions energy: -331.503 where: short stacking energy: -153.515 Base-Backbone interact. energy: -0.591 local terms energy: -142.216160 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -45.218 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: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -456.780761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.780761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.871527 (E_RNA) where: Base-Base interactions energy: -305.770 where: short stacking energy: -130.007 Base-Backbone interact. energy: 0.388 local terms energy: -151.489348 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -40.864 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: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -446.756819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.756819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.377686 (E_RNA) where: Base-Base interactions energy: -299.409 where: short stacking energy: -138.624 Base-Backbone interact. energy: -0.024 local terms energy: -147.944534 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -39.629 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: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -430.594143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.594143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.872829 (E_RNA) where: Base-Base interactions energy: -288.762 where: short stacking energy: -122.212 Base-Backbone interact. energy: 0.282 local terms energy: -145.392138 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 3.279 (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: 141 Temperature: 1.200000 Total energy: -414.786745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.786745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.078056 (E_RNA) where: Base-Base interactions energy: -285.424 where: short stacking energy: -123.879 Base-Backbone interact. energy: -0.343 local terms energy: -129.310508 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -32.975 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: 141 Temperature: 1.250000 Total energy: -413.432554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.432554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.909073 (E_RNA) where: Base-Base interactions energy: -273.892 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.267 local terms energy: -139.749871 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -399.046420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.046420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.668008 (E_RNA) where: Base-Base interactions energy: -274.259 where: short stacking energy: -114.996 Base-Backbone interact. energy: 0.401 local terms energy: -125.809567 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -25.440 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: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -374.199771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.199771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.099119 (E_RNA) where: Base-Base interactions energy: -250.133 where: short stacking energy: -104.066 Base-Backbone interact. energy: -0.090 local terms energy: -124.876435 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -496.274476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.274476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.405462 (E_RNA) where: Base-Base interactions energy: -332.419 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.004 local terms energy: -163.982643 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -485.012795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.012795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.214765 (E_RNA) where: Base-Base interactions energy: -330.148 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.037 local terms energy: -155.029834 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -43.024 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: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -471.084852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.084852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.197559 (E_RNA) where: Base-Base interactions energy: -309.155 where: short stacking energy: -144.201 Base-Backbone interact. energy: 1.044 local terms energy: -163.086738 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -44.752 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: 142 Temperature: 1.050000 Total energy: -451.906758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.906758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.508529 (E_RNA) where: Base-Base interactions energy: -302.570 where: short stacking energy: -138.668 Base-Backbone interact. energy: -0.594 local terms energy: -149.344455 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -436.166766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.166766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.915453 (E_RNA) where: Base-Base interactions energy: -296.311 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.639 local terms energy: -141.965598 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -435.115764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.115764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.223593 (E_RNA) where: Base-Base interactions energy: -300.170 where: short stacking energy: -128.781 Base-Backbone interact. energy: -0.198 local terms energy: -134.856077 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -32.239 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: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -407.186519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.186519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.463571 (E_RNA) where: Base-Base interactions energy: -283.526 where: short stacking energy: -115.765 Base-Backbone interact. energy: -1.063 local terms energy: -122.874754 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -25.589 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: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -418.287955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.287955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.474780 (E_RNA) where: Base-Base interactions energy: -281.484 where: short stacking energy: -125.672 Base-Backbone interact. energy: -0.283 local terms energy: -136.707291 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -30.530 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: 142 Temperature: 1.300000 Total energy: -404.862007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.862007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.862007 (E_RNA) where: Base-Base interactions energy: -280.679 where: short stacking energy: -106.275 Base-Backbone interact. energy: -0.013 local terms energy: -124.169764 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -30.014 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: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -391.259833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.259833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.926235 (E_RNA) where: Base-Base interactions energy: -273.371 where: short stacking energy: -114.469 Base-Backbone interact. energy: -0.608 local terms energy: -117.946952 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -30.427 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: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -505.100251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.100251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.263521 (E_RNA) where: Base-Base interactions energy: -339.566 where: short stacking energy: -146.374 Base-Backbone interact. energy: -0.002 local terms energy: -165.695450 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -42.334 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: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -488.815957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.815957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.471716 (E_RNA) where: Base-Base interactions energy: -327.451 where: short stacking energy: -152.380 Base-Backbone interact. energy: 0.057 local terms energy: -162.077818 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -467.988265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.988265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.376043 (E_RNA) where: Base-Base interactions energy: -321.791 where: short stacking energy: -135.581 Base-Backbone interact. energy: 0.013 local terms energy: -146.598228 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -37.792 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: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -445.061627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.061627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.704181 (E_RNA) where: Base-Base interactions energy: -287.888 where: short stacking energy: -126.336 Base-Backbone interact. energy: -0.315 local terms energy: -160.501680 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -444.166500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.166500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.420835 (E_RNA) where: Base-Base interactions energy: -301.979 where: short stacking energy: -132.366 Base-Backbone interact. energy: -0.652 local terms energy: -141.789151 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -35.474 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: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -440.212261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.212261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.540890 (E_RNA) where: Base-Base interactions energy: -303.890 where: short stacking energy: -142.067 Base-Backbone interact. energy: -0.852 local terms energy: -135.799115 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -37.516 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: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -401.553339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.553339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.114096 (E_RNA) where: Base-Base interactions energy: -264.522 where: short stacking energy: -114.183 Base-Backbone interact. energy: -0.248 local terms energy: -137.344360 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -409.077242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.077242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.706864 (E_RNA) where: Base-Base interactions energy: -281.111 where: short stacking energy: -122.174 Base-Backbone interact. energy: 0.095 local terms energy: -128.690688 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -387.554309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.554309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.780377 (E_RNA) where: Base-Base interactions energy: -267.385 where: short stacking energy: -109.152 Base-Backbone interact. energy: -0.325 local terms energy: -120.070211 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -23.545 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: 143 Temperature: 1.350000 Total energy: -379.904223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.904223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.767757 (E_RNA) where: Base-Base interactions energy: -249.307 where: short stacking energy: -104.072 Base-Backbone interact. energy: -0.176 local terms energy: -131.284790 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -27.432 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: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -498.599936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.599936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.785882 (E_RNA) where: Base-Base interactions energy: -326.958 where: short stacking energy: -148.333 Base-Backbone interact. energy: -0.559 local terms energy: -171.268907 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -33.467 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -494.132568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.132568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.543323 (E_RNA) where: Base-Base interactions energy: -337.856 where: short stacking energy: -154.530 Base-Backbone interact. energy: -0.451 local terms energy: -156.236729 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -43.743 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: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -478.316245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.316245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.600047 (E_RNA) where: Base-Base interactions energy: -321.356 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.007 local terms energy: -157.236957 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -41.482 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: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -443.744424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.744424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.693160 (E_RNA) where: Base-Base interactions energy: -305.506 where: short stacking energy: -137.523 Base-Backbone interact. energy: -0.288 local terms energy: -140.899401 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -451.284494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.284494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.874215 (E_RNA) where: Base-Base interactions energy: -307.965 where: short stacking energy: -132.983 Base-Backbone interact. energy: -0.254 local terms energy: -143.655656 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -437.850142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.850142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.198947 (E_RNA) where: Base-Base interactions energy: -297.084 where: short stacking energy: -122.030 Base-Backbone interact. energy: -0.456 local terms energy: -140.658112 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -417.431212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.431212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.888434 (E_RNA) where: Base-Base interactions energy: -283.061 where: short stacking energy: -122.850 Base-Backbone interact. energy: -0.159 local terms energy: -134.668198 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -33.219 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: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -433.256975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.256975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.509873 (E_RNA) where: Base-Base interactions energy: -292.480 where: short stacking energy: -127.618 Base-Backbone interact. energy: -0.075 local terms energy: -140.955497 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -32.214 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -405.334890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.334890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.938997 (E_RNA) where: Base-Base interactions energy: -284.988 where: short stacking energy: -121.262 Base-Backbone interact. energy: -0.166 local terms energy: -120.785426 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -28.519 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: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -382.891265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.891265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.024067 (E_RNA) where: Base-Base interactions energy: -271.518 where: short stacking energy: -102.764 Base-Backbone interact. energy: -0.374 local terms energy: -111.131264 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -22.328 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: 145 Temperature: 0.900000 Total energy: -503.331717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.331717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.606056 (E_RNA) where: Base-Base interactions energy: -336.486 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.065 local terms energy: -167.055075 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -45.333 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: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -480.745889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.745889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.883387 (E_RNA) where: Base-Base interactions energy: -325.494 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.168 local terms energy: -155.221394 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -472.948920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.948920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.057636 (E_RNA) where: Base-Base interactions energy: -321.729 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.088 local terms energy: -151.239975 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -43.834 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: 145 Temperature: 1.050000 Total energy: -473.843221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.843221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.252271 (E_RNA) where: Base-Base interactions energy: -317.260 where: short stacking energy: -148.835 Base-Backbone interact. energy: -0.094 local terms energy: -156.898695 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -429.196220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.196220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.034454 (E_RNA) where: Base-Base interactions energy: -297.720 where: short stacking energy: -124.880 Base-Backbone interact. energy: -0.568 local terms energy: -133.746264 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -432.319209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.319209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.895383 (E_RNA) where: Base-Base interactions energy: -290.117 where: short stacking energy: -123.143 Base-Backbone interact. energy: -0.694 local terms energy: -142.084887 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -39.677 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: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -410.331509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.331509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.852681 (E_RNA) where: Base-Base interactions energy: -285.016 where: short stacking energy: -116.031 Base-Backbone interact. energy: -0.501 local terms energy: -125.336222 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -28.508 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: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -424.484903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.484903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.623024 (E_RNA) where: Base-Base interactions energy: -292.552 where: short stacking energy: -128.388 Base-Backbone interact. energy: -0.443 local terms energy: -131.628526 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -31.720 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: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -397.847418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.847418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.910196 (E_RNA) where: Base-Base interactions energy: -280.519 where: short stacking energy: -106.934 Base-Backbone interact. energy: -0.610 local terms energy: -116.781126 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -21.334 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: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -391.545619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.545619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.789241 (E_RNA) where: Base-Base interactions energy: -262.659 where: short stacking energy: -100.776 Base-Backbone interact. energy: 0.589 local terms energy: -129.719535 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -490.187016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.187016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.321926 (E_RNA) where: Base-Base interactions energy: -334.725 where: short stacking energy: -145.010 Base-Backbone interact. energy: -0.022 local terms energy: -155.574928 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -479.790007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.790007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.188199 (E_RNA) where: Base-Base interactions energy: -324.958 where: short stacking energy: -148.543 Base-Backbone interact. energy: -0.004 local terms energy: -155.225472 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -468.543556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.543556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.613291 (E_RNA) where: Base-Base interactions energy: -313.541 where: short stacking energy: -136.450 Base-Backbone interact. energy: -0.686 local terms energy: -154.386181 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -44.042 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: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -465.061230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.061230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.286223 (E_RNA) where: Base-Base interactions energy: -314.406 where: short stacking energy: -143.010 Base-Backbone interact. energy: -0.070 local terms energy: -150.810576 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -38.429 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: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -440.222552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.222552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.651375 (E_RNA) where: Base-Base interactions energy: -294.736 where: short stacking energy: -131.329 Base-Backbone interact. energy: -0.091 local terms energy: -145.825094 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -417.185532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.185532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.246966 (E_RNA) where: Base-Base interactions energy: -288.896 where: short stacking energy: -120.995 Base-Backbone interact. energy: 1.210 local terms energy: -133.560130 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 4.061 (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: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -425.849684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.849684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.337655 (E_RNA) where: Base-Base interactions energy: -284.336 where: short stacking energy: -124.812 Base-Backbone interact. energy: -0.973 local terms energy: -141.029023 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -406.537616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.537616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.942071 (E_RNA) where: Base-Base interactions energy: -282.236 where: short stacking energy: -120.210 Base-Backbone interact. energy: -1.026 local terms energy: -123.680049 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -399.121425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.121425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.421625 (E_RNA) where: Base-Base interactions energy: -266.049 where: short stacking energy: -107.014 Base-Backbone interact. energy: -0.172 local terms energy: -133.200506 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -28.819 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: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -385.678692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.678692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.967047 (E_RNA) where: Base-Base interactions energy: -270.173 where: short stacking energy: -104.277 Base-Backbone interact. energy: -0.287 local terms energy: -118.506816 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -509.662012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.662012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.019752 (E_RNA) where: Base-Base interactions energy: -351.454 where: short stacking energy: -145.667 Base-Backbone interact. energy: -0.786 local terms energy: -157.780071 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -476.622318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.622318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.742054 (E_RNA) where: Base-Base interactions energy: -323.298 where: short stacking energy: -150.936 Base-Backbone interact. energy: -0.095 local terms energy: -153.348637 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -43.634 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: 147 Temperature: 1.000000 Total energy: -472.289207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.289207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.443614 (E_RNA) where: Base-Base interactions energy: -323.275 where: short stacking energy: -135.671 Base-Backbone interact. energy: -0.254 local terms energy: -148.914980 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -472.543346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.543346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.843555 (E_RNA) where: Base-Base interactions energy: -317.203 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.002 local terms energy: -155.639003 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -45.128 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: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -436.707361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.707361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.965608 (E_RNA) where: Base-Base interactions energy: -289.663 where: short stacking energy: -118.947 Base-Backbone interact. energy: -0.279 local terms energy: -147.023336 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -433.371171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.371171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.780906 (E_RNA) where: Base-Base interactions energy: -302.867 where: short stacking energy: -135.961 Base-Backbone interact. energy: -0.138 local terms energy: -130.776165 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -35.713 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: 147 Temperature: 1.200000 Total energy: -418.304567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.304567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.813334 (E_RNA) where: Base-Base interactions energy: -293.068 where: short stacking energy: -128.883 Base-Backbone interact. energy: 3.095 local terms energy: -131.840482 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -32.068 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -402.116156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.116156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.819776 (E_RNA) where: Base-Base interactions energy: -271.182 where: short stacking energy: -111.046 Base-Backbone interact. energy: -0.193 local terms energy: -131.444890 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -384.982621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.982621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.231369 (E_RNA) where: Base-Base interactions energy: -274.772 where: short stacking energy: -108.328 Base-Backbone interact. energy: -0.372 local terms energy: -110.086621 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -22.655 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: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -376.698198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.698198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.855323 (E_RNA) where: Base-Base interactions energy: -270.354 where: short stacking energy: -109.831 Base-Backbone interact. energy: 0.242 local terms energy: -106.742852 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -31.190 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: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -515.716732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.716732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.884603 (E_RNA) where: Base-Base interactions energy: -358.805 where: short stacking energy: -150.715 Base-Backbone interact. energy: 1.037 local terms energy: -158.116886 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -37.877 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: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -470.640524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.640524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.978284 (E_RNA) where: Base-Base interactions energy: -321.960 where: short stacking energy: -139.404 Base-Backbone interact. energy: 0.185 local terms energy: -149.203277 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -36.666 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: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -471.992323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.992323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.352260 (E_RNA) where: Base-Base interactions energy: -322.257 where: short stacking energy: -146.159 Base-Backbone interact. energy: -0.004 local terms energy: -150.090401 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -457.935776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.935776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.457251 (E_RNA) where: Base-Base interactions energy: -303.987 where: short stacking energy: -135.414 Base-Backbone interact. energy: -0.071 local terms energy: -154.399404 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -36.349 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -431.566265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.566265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.983898 (E_RNA) where: Base-Base interactions energy: -290.794 where: short stacking energy: -119.023 Base-Backbone interact. energy: -0.164 local terms energy: -141.025361 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -435.486386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.486386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.755101 (E_RNA) where: Base-Base interactions energy: -295.980 where: short stacking energy: -125.683 Base-Backbone interact. energy: -0.034 local terms energy: -139.741014 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -40.426 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: -410.910542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.910542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.370631 (E_RNA) where: Base-Base interactions energy: -286.332 where: short stacking energy: -128.809 Base-Backbone interact. energy: 0.912 local terms energy: -128.950542 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -398.666570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.666570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.547198 (E_RNA) where: Base-Base interactions energy: -275.405 where: short stacking energy: -119.439 Base-Backbone interact. energy: -0.139 local terms energy: -124.002813 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -395.380811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.380811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.289312 (E_RNA) where: Base-Base interactions energy: -268.811 where: short stacking energy: -110.472 Base-Backbone interact. energy: -1.567 local terms energy: -125.911229 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -30.389 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -393.946278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.946278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.663640 (E_RNA) where: Base-Base interactions energy: -267.226 where: short stacking energy: -115.711 Base-Backbone interact. energy: -0.247 local terms energy: -127.190665 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -28.522 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: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -509.904247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.904247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.185215 (E_RNA) where: Base-Base interactions energy: -351.872 where: short stacking energy: -152.720 Base-Backbone interact. energy: -0.112 local terms energy: -158.201468 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -41.770 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: 149 Temperature: 0.950000 Total energy: -484.608846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.608846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.036104 (E_RNA) where: Base-Base interactions energy: -322.880 where: short stacking energy: -148.159 Base-Backbone interact. energy: -0.018 local terms energy: -162.138542 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -489.254697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.254697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.693666 (E_RNA) where: Base-Base interactions energy: -325.173 where: short stacking energy: -147.062 Base-Backbone interact. energy: -1.082 local terms energy: -163.439082 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -438.956633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.956633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.216894 (E_RNA) where: Base-Base interactions energy: -297.957 where: short stacking energy: -129.188 Base-Backbone interact. energy: 2.535 local terms energy: -143.794407 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -453.082383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.082383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.518187 (E_RNA) where: Base-Base interactions energy: -304.962 where: short stacking energy: -134.457 Base-Backbone interact. energy: -0.840 local terms energy: -147.716453 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -420.556514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.556514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.572108 (E_RNA) where: Base-Base interactions energy: -294.742 where: short stacking energy: -128.712 Base-Backbone interact. energy: 0.729 local terms energy: -129.559152 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -439.345768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.345768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.611594 (E_RNA) where: Base-Base interactions energy: -297.229 where: short stacking energy: -135.406 Base-Backbone interact. energy: -0.106 local terms energy: -142.276680 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -39.563 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: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -385.475409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.475409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.943269 (E_RNA) where: Base-Base interactions energy: -264.536 where: short stacking energy: -109.672 Base-Backbone interact. energy: -0.466 local terms energy: -120.941162 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -410.696744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.696744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.047089 (E_RNA) where: Base-Base interactions energy: -278.917 where: short stacking energy: -124.439 Base-Backbone interact. energy: -1.271 local terms energy: -130.859396 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -29.782 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: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -383.034665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.034665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.503892 (E_RNA) where: Base-Base interactions energy: -261.152 where: short stacking energy: -105.967 Base-Backbone interact. energy: 3.051 local terms energy: -125.402169 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -22.297 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: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -509.932114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.932114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.133625 (E_RNA) where: Base-Base interactions energy: -343.649 where: short stacking energy: -145.153 Base-Backbone interact. energy: 0.144 local terms energy: -166.628430 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -43.180 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: 150 Temperature: 0.950000 Total energy: -479.839771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.839771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.051736 (E_RNA) where: Base-Base interactions energy: -326.120 where: short stacking energy: -143.762 Base-Backbone interact. energy: -0.419 local terms energy: -153.513133 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -37.916 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: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -487.416180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.416180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.809771 (E_RNA) where: Base-Base interactions energy: -337.777 where: short stacking energy: -153.122 Base-Backbone interact. energy: 0.887 local terms energy: -150.919905 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -449.905336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.905336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.241005 (E_RNA) where: Base-Base interactions energy: -304.134 where: short stacking energy: -132.114 Base-Backbone interact. energy: 0.591 local terms energy: -146.697937 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -31.638 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: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -446.245055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.245055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.676232 (E_RNA) where: Base-Base interactions energy: -311.705 where: short stacking energy: -137.670 Base-Backbone interact. energy: 1.421 local terms energy: -139.391840 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -455.049409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.049409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.448146 (E_RNA) where: Base-Base interactions energy: -310.895 where: short stacking energy: -137.410 Base-Backbone interact. energy: -0.167 local terms energy: -144.385429 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -403.799476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.799476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.699105 (E_RNA) where: Base-Base interactions energy: -268.970 where: short stacking energy: -110.261 Base-Backbone interact. energy: -0.676 local terms energy: -135.052821 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -394.325574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.325574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.587292 (E_RNA) where: Base-Base interactions energy: -262.956 where: short stacking energy: -108.415 Base-Backbone interact. energy: -0.225 local terms energy: -131.406694 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -393.126215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.126215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.710655 (E_RNA) where: Base-Base interactions energy: -267.895 where: short stacking energy: -111.988 Base-Backbone interact. energy: 0.306 local terms energy: -126.121494 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -381.497786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.497786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.150288 (E_RNA) where: Base-Base interactions energy: -253.198 where: short stacking energy: -103.429 Base-Backbone interact. energy: -0.750 local terms energy: -128.202742 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -508.159075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.159075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.385831 (E_RNA) where: Base-Base interactions energy: -355.542 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.912 local terms energy: -151.932248 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -494.184808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.184808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.235067 (E_RNA) where: Base-Base interactions energy: -337.690 where: short stacking energy: -152.193 Base-Backbone interact. energy: -0.573 local terms energy: -155.972167 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -454.695163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.695163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.182223 (E_RNA) where: Base-Base interactions energy: -301.550 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.338 local terms energy: -153.294476 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -37.675 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: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -448.797332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.797332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.333204 (E_RNA) where: Base-Base interactions energy: -301.400 where: short stacking energy: -137.912 Base-Backbone interact. energy: -0.378 local terms energy: -147.554999 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -433.466770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.466770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.266269 (E_RNA) where: Base-Base interactions energy: -297.562 where: short stacking energy: -124.165 Base-Backbone interact. energy: -0.428 local terms energy: -139.276586 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -430.937324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.937324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.205905 (E_RNA) where: Base-Base interactions energy: -295.871 where: short stacking energy: -130.403 Base-Backbone interact. energy: 1.357 local terms energy: -136.692028 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -34.534 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: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -432.372297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.372297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.715750 (E_RNA) where: Base-Base interactions energy: -291.571 where: short stacking energy: -127.495 Base-Backbone interact. energy: -1.967 local terms energy: -139.178531 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -40.496 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: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -398.415959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.415959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.432640 (E_RNA) where: Base-Base interactions energy: -267.608 where: short stacking energy: -105.441 Base-Backbone interact. energy: -0.286 local terms energy: -130.538967 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -28.942 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: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -374.956589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.956589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.408362 (E_RNA) where: Base-Base interactions energy: -256.012 where: short stacking energy: -100.832 Base-Backbone interact. energy: -0.319 local terms energy: -119.077847 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -357.640046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.640046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.693307 (E_RNA) where: Base-Base interactions energy: -246.430 where: short stacking energy: -93.483 Base-Backbone interact. energy: -0.388 local terms energy: -111.875974 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -20.322 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: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -513.639583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.639583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.705540 (E_RNA) where: Base-Base interactions energy: -343.950 where: short stacking energy: -140.409 Base-Backbone interact. energy: -0.293 local terms energy: -169.462528 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -37.359 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -40.374 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: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -483.114575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.114575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.597628 (E_RNA) where: Base-Base interactions energy: -317.830 where: short stacking energy: -135.234 Base-Backbone interact. energy: -0.891 local terms energy: -164.876610 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -42.932 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -470.986075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.986075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.223655 (E_RNA) where: Base-Base interactions energy: -319.719 where: short stacking energy: -144.345 Base-Backbone interact. energy: -0.125 local terms energy: -151.380583 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -457.791824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.791824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.657004 (E_RNA) where: Base-Base interactions energy: -308.404 where: short stacking energy: -139.559 Base-Backbone interact. energy: -0.311 local terms energy: -149.942179 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -438.451245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.451245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.489623 (E_RNA) where: Base-Base interactions energy: -309.304 where: short stacking energy: -132.541 Base-Backbone interact. energy: 2.333 local terms energy: -134.517820 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -438.180295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.180295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.235919 (E_RNA) where: Base-Base interactions energy: -311.594 where: short stacking energy: -133.947 Base-Backbone interact. energy: 3.508 local terms energy: -130.149764 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -31.672 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: 152 Temperature: 1.200000 Total energy: -420.665562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.665562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.939359 (E_RNA) where: Base-Base interactions energy: -278.795 where: short stacking energy: -119.665 Base-Backbone interact. energy: -0.756 local terms energy: -141.388874 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -38.285 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: 152 Temperature: 1.250000 Total energy: -406.986991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.986991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.504212 (E_RNA) where: Base-Base interactions energy: -279.487 where: short stacking energy: -119.043 Base-Backbone interact. energy: -1.262 local terms energy: -126.755065 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -29.310 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -402.023495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.023495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.251675 (E_RNA) where: Base-Base interactions energy: -273.573 where: short stacking energy: -113.615 Base-Backbone interact. energy: -0.364 local terms energy: -128.314521 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -28.037 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -372.026645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.026645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.038564 (E_RNA) where: Base-Base interactions energy: -257.811 where: short stacking energy: -108.402 Base-Backbone interact. energy: 2.235 local terms energy: -120.462436 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -508.598882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.598882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.819583 (E_RNA) where: Base-Base interactions energy: -348.656 where: short stacking energy: -149.070 Base-Backbone interact. energy: -0.719 local terms energy: -159.444833 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -475.110942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.110942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.317126 (E_RNA) where: Base-Base interactions energy: -324.403 where: short stacking energy: -135.048 Base-Backbone interact. energy: -0.239 local terms energy: -150.674506 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -36.184 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -492.170468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.170468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.389119 (E_RNA) where: Base-Base interactions energy: -351.303 where: short stacking energy: -155.549 Base-Backbone interact. energy: 1.762 local terms energy: -142.848037 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -45.084 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: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -448.705554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.705554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.913222 (E_RNA) where: Base-Base interactions energy: -308.948 where: short stacking energy: -131.454 Base-Backbone interact. energy: 0.742 local terms energy: -140.707244 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -426.350405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.350405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.337262 (E_RNA) where: Base-Base interactions energy: -288.202 where: short stacking energy: -113.827 Base-Backbone interact. energy: -0.090 local terms energy: -142.045862 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -28.335 Dist. restrs. and SS energy: 3.987 (S_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: 153 Temperature: 1.150000 Total energy: -437.454635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.454635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.206868 (E_RNA) where: Base-Base interactions energy: -299.185 where: short stacking energy: -132.131 Base-Backbone interact. energy: -0.312 local terms energy: -138.710324 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -37.292 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -423.120700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.120700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.843467 (E_RNA) where: Base-Base interactions energy: -275.628 where: short stacking energy: -112.360 Base-Backbone interact. energy: 0.277 local terms energy: -148.491905 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -410.573947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.573947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.971142 (E_RNA) where: Base-Base interactions energy: -272.727 where: short stacking energy: -117.773 Base-Backbone interact. energy: -0.026 local terms energy: -138.218582 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -29.688 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: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -388.606496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.606496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.051054 (E_RNA) where: Base-Base interactions energy: -258.491 where: short stacking energy: -113.184 Base-Backbone interact. energy: -0.491 local terms energy: -130.069362 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -24.656 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: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -381.486467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.486467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.629668 (E_RNA) where: Base-Base interactions energy: -250.001 where: short stacking energy: -113.914 Base-Backbone interact. energy: -1.376 local terms energy: -134.253009 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -35.422 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: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -522.772981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.772981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.907442 (E_RNA) where: Base-Base interactions energy: -352.620 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.571 local terms energy: -169.716626 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -460.017784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.017784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.312693 (E_RNA) where: Base-Base interactions energy: -310.998 where: short stacking energy: -125.527 Base-Backbone interact. energy: 0.776 local terms energy: -150.090421 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -36.933 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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -488.781774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.781774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.415011 (E_RNA) where: Base-Base interactions energy: -332.264 where: short stacking energy: -148.457 Base-Backbone interact. energy: -0.082 local terms energy: -157.068550 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -42.406 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -455.093374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.093374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.165441 (E_RNA) where: Base-Base interactions energy: -298.714 where: short stacking energy: -133.954 Base-Backbone interact. energy: -0.032 local terms energy: -156.419755 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -41.547 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: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -438.179001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.179001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.666452 (E_RNA) where: Base-Base interactions energy: -302.512 where: short stacking energy: -129.323 Base-Backbone interact. energy: -1.053 local terms energy: -138.101375 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -438.694840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.694840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.501382 (E_RNA) where: Base-Base interactions energy: -291.604 where: short stacking energy: -133.642 Base-Backbone interact. energy: -0.149 local terms energy: -147.749308 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -42.850 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: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -440.599439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.599439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.705487 (E_RNA) where: Base-Base interactions energy: -304.142 where: short stacking energy: -141.251 Base-Backbone interact. energy: 2.004 local terms energy: -138.567780 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -421.113521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.113521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.272410 (E_RNA) where: Base-Base interactions energy: -287.941 where: short stacking energy: -126.996 Base-Backbone interact. energy: -0.201 local terms energy: -133.129741 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -39.964 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: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -406.765574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.765574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.265248 (E_RNA) where: Base-Base interactions energy: -278.939 where: short stacking energy: -108.525 Base-Backbone interact. energy: -0.035 local terms energy: -128.291139 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -375.524163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.524163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.327264 (E_RNA) where: Base-Base interactions energy: -255.984 where: short stacking energy: -102.721 Base-Backbone interact. energy: 0.459 local terms energy: -120.802625 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -514.444936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.444936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.094449 (E_RNA) where: Base-Base interactions energy: -353.631 where: short stacking energy: -146.973 Base-Backbone interact. energy: -0.218 local terms energy: -161.245099 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -502.170607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.170607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.210570 (E_RNA) where: Base-Base interactions energy: -352.468 where: short stacking energy: -146.780 Base-Backbone interact. energy: -0.093 local terms energy: -149.650122 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -41.514 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: 155 Temperature: 1.000000 Total energy: -456.489864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.489864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.090550 (E_RNA) where: Base-Base interactions energy: -313.354 where: short stacking energy: -140.080 Base-Backbone interact. energy: -0.154 local terms energy: -143.582868 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -36.960 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: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -460.441707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.441707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.586540 (E_RNA) where: Base-Base interactions energy: -310.968 where: short stacking energy: -140.343 Base-Backbone interact. energy: -0.460 local terms energy: -149.157840 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -41.433 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: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -427.039649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.039649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.369925 (E_RNA) where: Base-Base interactions energy: -289.650 where: short stacking energy: -128.387 Base-Backbone interact. energy: -0.616 local terms energy: -140.104267 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: 3.330 (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: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -429.275657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.275657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.516394 (E_RNA) where: Base-Base interactions energy: -295.181 where: short stacking energy: -128.035 Base-Backbone interact. energy: -0.121 local terms energy: -134.214454 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -40.576 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: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -431.775099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.775099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.215313 (E_RNA) where: Base-Base interactions energy: -281.618 where: short stacking energy: -125.439 Base-Backbone interact. energy: -0.066 local terms energy: -150.531370 where: bonds (distance) C4'-P energy: -31.879 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -40.834 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: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -406.892023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.892023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.194688 (E_RNA) where: Base-Base interactions energy: -274.176 where: short stacking energy: -118.228 Base-Backbone interact. energy: 0.900 local terms energy: -133.918998 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -416.010758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.010758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.559388 (E_RNA) where: Base-Base interactions energy: -291.435 where: short stacking energy: -131.573 Base-Backbone interact. energy: -1.053 local terms energy: -124.071997 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -401.536793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.536793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.843204 (E_RNA) where: Base-Base interactions energy: -297.589 where: short stacking energy: -120.434 Base-Backbone interact. energy: -0.723 local terms energy: -103.530829 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -506.674046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.674046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.939537 (E_RNA) where: Base-Base interactions energy: -350.612 where: short stacking energy: -149.756 Base-Backbone interact. energy: -0.454 local terms energy: -155.873070 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -500.307037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.307037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.509310 (E_RNA) where: Base-Base interactions energy: -345.854 where: short stacking energy: -148.739 Base-Backbone interact. energy: 0.097 local terms energy: -154.753078 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -39.751 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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -466.542999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.542999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.984198 (E_RNA) where: Base-Base interactions energy: -319.335 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.025 local terms energy: -147.624301 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -38.766 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: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -450.740049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.740049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.006189 (E_RNA) where: Base-Base interactions energy: -304.920 where: short stacking energy: -126.295 Base-Backbone interact. energy: -0.756 local terms energy: -145.330324 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -40.988 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: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -452.196782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.196782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.443655 (E_RNA) where: Base-Base interactions energy: -307.899 where: short stacking energy: -137.066 Base-Backbone interact. energy: -0.133 local terms energy: -144.412067 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -439.278234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.278234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.293820 (E_RNA) where: Base-Base interactions energy: -293.706 where: short stacking energy: -127.949 Base-Backbone interact. energy: -0.260 local terms energy: -148.327470 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -414.443207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.443207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.854410 (E_RNA) where: Base-Base interactions energy: -278.057 where: short stacking energy: -117.131 Base-Backbone interact. energy: -0.143 local terms energy: -136.653956 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -31.963 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: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -413.784507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.784507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.955916 (E_RNA) where: Base-Base interactions energy: -291.256 where: short stacking energy: -119.540 Base-Backbone interact. energy: 2.288 local terms energy: -124.988304 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -400.130355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.130355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.614859 (E_RNA) where: Base-Base interactions energy: -265.646 where: short stacking energy: -112.277 Base-Backbone interact. energy: -0.259 local terms energy: -134.710446 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -34.389 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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -399.912718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.912718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.295474 (E_RNA) where: Base-Base interactions energy: -273.830 where: short stacking energy: -105.197 Base-Backbone interact. energy: -0.274 local terms energy: -126.192004 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -29.285 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: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -521.351529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.351529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.466482 (E_RNA) where: Base-Base interactions energy: -362.614 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.116 local terms energy: -158.736696 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -505.465483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.465483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.774316 (E_RNA) where: Base-Base interactions energy: -346.045 where: short stacking energy: -141.591 Base-Backbone interact. energy: -0.317 local terms energy: -159.412991 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -473.248458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.248458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.512006 (E_RNA) where: Base-Base interactions energy: -319.327 where: short stacking energy: -149.970 Base-Backbone interact. energy: -0.161 local terms energy: -154.024018 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -42.950 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: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -439.650745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.650745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.040425 (E_RNA) where: Base-Base interactions energy: -298.949 where: short stacking energy: -127.415 Base-Backbone interact. energy: -0.091 local terms energy: -141.000643 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -464.309803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.309803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.410281 (E_RNA) where: Base-Base interactions energy: -314.517 where: short stacking energy: -132.154 Base-Backbone interact. energy: -0.122 local terms energy: -149.770690 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -39.334 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: 157 Temperature: 1.150000 Total energy: -414.228247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.228247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.105263 (E_RNA) where: Base-Base interactions energy: -291.955 where: short stacking energy: -122.250 Base-Backbone interact. energy: -0.250 local terms energy: -125.899973 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -405.352446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.352446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.541710 (E_RNA) where: Base-Base interactions energy: -283.231 where: short stacking energy: -123.199 Base-Backbone interact. energy: 2.502 local terms energy: -124.813195 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -32.720 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: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -407.260492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.260492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.606095 (E_RNA) where: Base-Base interactions energy: -284.474 where: short stacking energy: -120.076 Base-Backbone interact. energy: -0.386 local terms energy: -122.745560 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -393.127815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.127815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.661161 (E_RNA) where: Base-Base interactions energy: -267.583 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.275 local terms energy: -125.803069 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -26.028 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: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -357.328312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.328312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.361837 (E_RNA) where: Base-Base interactions energy: -262.180 where: short stacking energy: -108.791 Base-Backbone interact. energy: 0.227 local terms energy: -99.408411 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -513.098764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.098764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.815992 (E_RNA) where: Base-Base interactions energy: -343.100 where: short stacking energy: -157.370 Base-Backbone interact. energy: -0.343 local terms energy: -170.372391 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -43.430 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -497.039341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.039341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.178852 (E_RNA) where: Base-Base interactions energy: -350.100 where: short stacking energy: -136.040 Base-Backbone interact. energy: 2.118 local terms energy: -149.197184 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -467.319979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.319979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.688391 (E_RNA) where: Base-Base interactions energy: -311.293 where: short stacking energy: -143.479 Base-Backbone interact. energy: -0.693 local terms energy: -155.702070 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -457.413899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.413899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.643770 (E_RNA) where: Base-Base interactions energy: -297.592 where: short stacking energy: -135.770 Base-Backbone interact. energy: -0.234 local terms energy: -159.817554 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -41.305 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: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -446.230652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.230652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.381684 (E_RNA) where: Base-Base interactions energy: -301.308 where: short stacking energy: -137.958 Base-Backbone interact. energy: 1.245 local terms energy: -146.318204 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -38.015 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: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -413.784977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.784977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.604546 (E_RNA) where: Base-Base interactions energy: -284.895 where: short stacking energy: -117.238 Base-Backbone interact. energy: 0.177 local terms energy: -132.886168 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -401.376931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.376931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.195043 (E_RNA) where: Base-Base interactions energy: -280.187 where: short stacking energy: -123.905 Base-Backbone interact. energy: 1.425 local terms energy: -123.433055 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 0.818 (S_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: 158 Temperature: 1.250000 Total energy: -409.998923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.998923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.331828 (E_RNA) where: Base-Base interactions energy: -288.505 where: short stacking energy: -131.594 Base-Backbone interact. energy: -0.268 local terms energy: -121.558920 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -406.926805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.926805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.425372 (E_RNA) where: Base-Base interactions energy: -290.108 where: short stacking energy: -116.346 Base-Backbone interact. energy: -0.134 local terms energy: -117.182758 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -31.391 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: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -365.309730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.309730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.433596 (E_RNA) where: Base-Base interactions energy: -238.728 where: short stacking energy: -88.924 Base-Backbone interact. energy: -0.793 local terms energy: -127.912441 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -27.782 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: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -522.122103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.122103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.342688 (E_RNA) where: Base-Base interactions energy: -356.027 where: short stacking energy: -151.461 Base-Backbone interact. energy: -1.553 local terms energy: -164.762365 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -46.465 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: 159 Temperature: 0.950000 Total energy: -491.483872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.483872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.812424 (E_RNA) where: Base-Base interactions energy: -331.269 where: short stacking energy: -130.823 Base-Backbone interact. energy: -0.664 local terms energy: -159.879415 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -469.847948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.847948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.099481 (E_RNA) where: Base-Base interactions energy: -322.666 where: short stacking energy: -149.585 Base-Backbone interact. energy: -0.232 local terms energy: -147.202099 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -40.576 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: 159 Temperature: 1.050000 Total energy: -455.731177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.731177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.063600 (E_RNA) where: Base-Base interactions energy: -302.952 where: short stacking energy: -138.025 Base-Backbone interact. energy: -1.054 local terms energy: -152.058142 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -441.406655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.406655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.473060 (E_RNA) where: Base-Base interactions energy: -283.259 where: short stacking energy: -123.363 Base-Backbone interact. energy: 0.167 local terms energy: -158.381804 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -426.920543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.920543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.092559 (E_RNA) where: Base-Base interactions energy: -290.589 where: short stacking energy: -127.716 Base-Backbone interact. energy: 0.761 local terms energy: -137.264783 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -427.640152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.640152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.292571 (E_RNA) where: Base-Base interactions energy: -299.741 where: short stacking energy: -119.663 Base-Backbone interact. energy: -1.415 local terms energy: -127.136831 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -410.014463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.014463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.168491 (E_RNA) where: Base-Base interactions energy: -282.568 where: short stacking energy: -120.423 Base-Backbone interact. energy: -1.647 local terms energy: -125.954117 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -25.560 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: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -399.895280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.895280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.970587 (E_RNA) where: Base-Base interactions energy: -273.816 where: short stacking energy: -119.877 Base-Backbone interact. energy: -0.048 local terms energy: -126.106313 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -37.313 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: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -399.550052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.550052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.996044 (E_RNA) where: Base-Base interactions energy: -275.358 where: short stacking energy: -118.992 Base-Backbone interact. energy: 0.079 local terms energy: -127.716411 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -508.465428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.465428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.757129 (E_RNA) where: Base-Base interactions energy: -353.284 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.200 local terms energy: -155.273077 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -491.386721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.386721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.954959 (E_RNA) where: Base-Base interactions energy: -335.743 where: short stacking energy: -136.074 Base-Backbone interact. energy: 2.317 local terms energy: -158.528901 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -37.345 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -485.228184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.228184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.291878 (E_RNA) where: Base-Base interactions energy: -334.980 where: short stacking energy: -143.903 Base-Backbone interact. energy: -1.311 local terms energy: -149.001224 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -42.388 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: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -461.995416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.995416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.160502 (E_RNA) where: Base-Base interactions energy: -311.108 where: short stacking energy: -145.599 Base-Backbone interact. energy: -0.109 local terms energy: -150.942916 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -42.094 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: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -461.706087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.706087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.869431 (E_RNA) where: Base-Base interactions energy: -312.032 where: short stacking energy: -134.795 Base-Backbone interact. energy: -0.127 local terms energy: -149.710344 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -38.656 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: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -420.458698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.458698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.618185 (E_RNA) where: Base-Base interactions energy: -291.802 where: short stacking energy: -126.754 Base-Backbone interact. energy: 1.183 local terms energy: -129.999455 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -412.735725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.735725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.043626 (E_RNA) where: Base-Base interactions energy: -284.307 where: short stacking energy: -122.720 Base-Backbone interact. energy: -1.122 local terms energy: -127.614302 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -418.265945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.265945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.533705 (E_RNA) where: Base-Base interactions energy: -287.727 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.008 local terms energy: -130.798139 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -30.127 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: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -394.104923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.104923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.540329 (E_RNA) where: Base-Base interactions energy: -272.514 where: short stacking energy: -117.491 Base-Backbone interact. energy: -2.281 local terms energy: -124.746096 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -395.713317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.713317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.535780 (E_RNA) where: Base-Base interactions energy: -273.764 where: short stacking energy: -115.045 Base-Backbone interact. energy: -0.352 local terms energy: -122.419359 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -511.924927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.924927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.050047 (E_RNA) where: Base-Base interactions energy: -349.680 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.100 local terms energy: -162.270173 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -41.224 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -492.768385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.768385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.887209 (E_RNA) where: Base-Base interactions energy: -331.290 where: short stacking energy: -152.247 Base-Backbone interact. energy: -0.037 local terms energy: -161.560106 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -42.623 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: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -500.430671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.430671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.921140 (E_RNA) where: Base-Base interactions energy: -349.684 where: short stacking energy: -142.311 Base-Backbone interact. energy: -0.176 local terms energy: -151.061226 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -38.642 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: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -460.853181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.853181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.995567 (E_RNA) where: Base-Base interactions energy: -338.164 where: short stacking energy: -125.033 Base-Backbone interact. energy: -0.699 local terms energy: -122.132840 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -28.701 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: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -439.428985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.428985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.613842 (E_RNA) where: Base-Base interactions energy: -301.958 where: short stacking energy: -136.464 Base-Backbone interact. energy: -0.073 local terms energy: -137.582169 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -31.586 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: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -413.948127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.948127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.551730 (E_RNA) where: Base-Base interactions energy: -279.389 where: short stacking energy: -119.417 Base-Backbone interact. energy: -0.492 local terms energy: -134.671522 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -37.585 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: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -420.425946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.425946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.547425 (E_RNA) where: Base-Base interactions energy: -285.900 where: short stacking energy: -124.702 Base-Backbone interact. energy: -0.254 local terms energy: -134.393674 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -35.835 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: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -391.060710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.060710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.199953 (E_RNA) where: Base-Base interactions energy: -277.640 where: short stacking energy: -118.491 Base-Backbone interact. energy: -0.149 local terms energy: -113.410358 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -31.613 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: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -385.232672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.232672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.672363 (E_RNA) where: Base-Base interactions energy: -262.563 where: short stacking energy: -111.766 Base-Backbone interact. energy: 0.151 local terms energy: -123.260150 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -30.018 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: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -395.428021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.428021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.625676 (E_RNA) where: Base-Base interactions energy: -266.895 where: short stacking energy: -115.729 Base-Backbone interact. energy: 2.799 local terms energy: -131.529745 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -28.126 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: 162 Temperature: 0.900000 Total energy: -491.010063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.010063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.375861 (E_RNA) where: Base-Base interactions energy: -329.968 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.675 local terms energy: -160.732024 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -47.928 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: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -516.403691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.403691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.654812 (E_RNA) where: Base-Base interactions energy: -352.106 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.175 local terms energy: -164.374539 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -46.975 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: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -489.406989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.406989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.235063 (E_RNA) where: Base-Base interactions energy: -337.384 where: short stacking energy: -142.173 Base-Backbone interact. energy: -0.346 local terms energy: -152.504459 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -478.932700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.932700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.057258 (E_RNA) where: Base-Base interactions energy: -326.758 where: short stacking energy: -135.570 Base-Backbone interact. energy: -1.575 local terms energy: -150.723865 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -37.892 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: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -429.030322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.030322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.422700 (E_RNA) where: Base-Base interactions energy: -292.496 where: short stacking energy: -131.890 Base-Backbone interact. energy: -0.145 local terms energy: -136.781871 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -430.970146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.970146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.284865 (E_RNA) where: Base-Base interactions energy: -292.857 where: short stacking energy: -124.293 Base-Backbone interact. energy: -0.273 local terms energy: -138.154593 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -412.675202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.675202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.336289 (E_RNA) where: Base-Base interactions energy: -269.650 where: short stacking energy: -122.987 Base-Backbone interact. energy: -0.563 local terms energy: -143.123852 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -405.205087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.205087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.252791 (E_RNA) where: Base-Base interactions energy: -276.611 where: short stacking energy: -124.368 Base-Backbone interact. energy: -0.381 local terms energy: -129.261027 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -412.522539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.522539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.104436 (E_RNA) where: Base-Base interactions energy: -281.726 where: short stacking energy: -125.999 Base-Backbone interact. energy: 0.531 local terms energy: -131.909843 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -31.573 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: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -377.094743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.094743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.469550 (E_RNA) where: Base-Base interactions energy: -262.853 where: short stacking energy: -108.440 Base-Backbone interact. energy: 0.028 local terms energy: -114.644089 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -23.348 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: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -495.295131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.295131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.498851 (E_RNA) where: Base-Base interactions energy: -329.061 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.131 local terms energy: -166.306554 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -44.337 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: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -496.095168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.095168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.314073 (E_RNA) where: Base-Base interactions energy: -341.839 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.259 local terms energy: -154.216158 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -497.643309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.643309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.812106 (E_RNA) where: Base-Base interactions energy: -346.565 where: short stacking energy: -142.928 Base-Backbone interact. energy: -0.402 local terms energy: -150.844788 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -442.716668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.716668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.987146 (E_RNA) where: Base-Base interactions energy: -297.137 where: short stacking energy: -131.620 Base-Backbone interact. energy: -0.413 local terms energy: -145.437465 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -453.212946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.212946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.284219 (E_RNA) where: Base-Base interactions energy: -314.608 where: short stacking energy: -131.888 Base-Backbone interact. energy: -0.064 local terms energy: -138.611999 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -38.445 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: 163 Temperature: 1.150000 Total energy: -432.499042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.499042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.949909 (E_RNA) where: Base-Base interactions energy: -299.587 where: short stacking energy: -131.413 Base-Backbone interact. energy: -0.065 local terms energy: -133.298581 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -409.586532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.586532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.248499 (E_RNA) where: Base-Base interactions energy: -267.774 where: short stacking energy: -118.941 Base-Backbone interact. energy: -0.112 local terms energy: -142.362292 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -398.882971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.882971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.456782 (E_RNA) where: Base-Base interactions energy: -272.296 where: short stacking energy: -109.318 Base-Backbone interact. energy: -0.840 local terms energy: -126.320870 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -391.797888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.797888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.057020 (E_RNA) where: Base-Base interactions energy: -271.081 where: short stacking energy: -110.547 Base-Backbone interact. energy: -0.543 local terms energy: -120.432203 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -369.277102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.277102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.681237 (E_RNA) where: Base-Base interactions energy: -259.857 where: short stacking energy: -99.896 Base-Backbone interact. energy: -0.425 local terms energy: -109.399168 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -22.131 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: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -509.440981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.440981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.562699 (E_RNA) where: Base-Base interactions energy: -362.870 where: short stacking energy: -151.616 Base-Backbone interact. energy: -1.862 local terms energy: -144.831245 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -38.206 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -492.288783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.288783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.726294 (E_RNA) where: Base-Base interactions energy: -322.766 where: short stacking energy: -159.864 Base-Backbone interact. energy: -0.088 local terms energy: -169.872325 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -469.884306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.884306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.393769 (E_RNA) where: Base-Base interactions energy: -318.693 where: short stacking energy: -139.909 Base-Backbone interact. energy: -0.373 local terms energy: -151.327837 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -445.305355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.305355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.683441 (E_RNA) where: Base-Base interactions energy: -302.920 where: short stacking energy: -136.756 Base-Backbone interact. energy: -0.383 local terms energy: -142.379796 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -440.480677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.480677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.571851 (E_RNA) where: Base-Base interactions energy: -295.873 where: short stacking energy: -119.687 Base-Backbone interact. energy: -0.626 local terms energy: -144.072705 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -37.064 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: 164 Temperature: 1.150000 Total energy: -443.274361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.274361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.420440 (E_RNA) where: Base-Base interactions energy: -297.284 where: short stacking energy: -133.074 Base-Backbone interact. energy: 0.951 local terms energy: -147.087869 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -41.292 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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -430.221075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.221075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.333860 (E_RNA) where: Base-Base interactions energy: -302.773 where: short stacking energy: -140.835 Base-Backbone interact. energy: -0.333 local terms energy: -127.227855 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -419.719798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.719798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.894002 (E_RNA) where: Base-Base interactions energy: -292.382 where: short stacking energy: -125.080 Base-Backbone interact. energy: -0.498 local terms energy: -127.014011 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -27.421 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: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -376.927498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.927498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.796426 (E_RNA) where: Base-Base interactions energy: -252.820 where: short stacking energy: -102.421 Base-Backbone interact. energy: -1.200 local terms energy: -123.776374 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -17.979 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -390.570409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.570409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.241248 (E_RNA) where: Base-Base interactions energy: -261.412 where: short stacking energy: -110.974 Base-Backbone interact. energy: -0.694 local terms energy: -129.135189 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -510.812234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.812234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.915189 (E_RNA) where: Base-Base interactions energy: -356.658 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.912 local terms energy: -153.344920 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -45.788 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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -481.457271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.457271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.579880 (E_RNA) where: Base-Base interactions energy: -334.086 where: short stacking energy: -148.863 Base-Backbone interact. energy: -1.450 local terms energy: -146.043977 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -41.444 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: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -481.641839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.641839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.820860 (E_RNA) where: Base-Base interactions energy: -323.400 where: short stacking energy: -135.065 Base-Backbone interact. energy: -0.458 local terms energy: -157.963278 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -37.458 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: 165 Temperature: 1.050000 Total energy: -460.877652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.877652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.211107 (E_RNA) where: Base-Base interactions energy: -308.605 where: short stacking energy: -141.324 Base-Backbone interact. energy: -0.708 local terms energy: -151.898241 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -40.429 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: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -435.546475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.546475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.757033 (E_RNA) where: Base-Base interactions energy: -296.862 where: short stacking energy: -127.776 Base-Backbone interact. energy: -0.251 local terms energy: -138.644995 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -37.444 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: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -428.322285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.322285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.973411 (E_RNA) where: Base-Base interactions energy: -291.101 where: short stacking energy: -122.356 Base-Backbone interact. energy: -0.018 local terms energy: -137.854814 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -419.229381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.229381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.728144 (E_RNA) where: Base-Base interactions energy: -272.134 where: short stacking energy: -115.556 Base-Backbone interact. energy: -1.064 local terms energy: -146.530959 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -418.368076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.368076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.692225 (E_RNA) where: Base-Base interactions energy: -280.722 where: short stacking energy: -114.942 Base-Backbone interact. energy: -0.320 local terms energy: -137.650473 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -401.457039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.457039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.691304 (E_RNA) where: Base-Base interactions energy: -282.763 where: short stacking energy: -121.016 Base-Backbone interact. energy: -0.458 local terms energy: -118.469945 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -33.622 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: 165 Temperature: 1.350000 Total energy: -386.039234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.039234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.907369 (E_RNA) where: Base-Base interactions energy: -262.178 where: short stacking energy: -112.179 Base-Backbone interact. energy: -0.127 local terms energy: -124.602036 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -27.624 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: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -516.418088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.418088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.542266 (E_RNA) where: Base-Base interactions energy: -362.768 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.346 local terms energy: -153.427943 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -512.134117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.134117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.417240 (E_RNA) where: Base-Base interactions energy: -357.637 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.144 local terms energy: -154.636641 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -37.647 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -469.724166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.724166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.867776 (E_RNA) where: Base-Base interactions energy: -325.348 where: short stacking energy: -138.948 Base-Backbone interact. energy: -0.270 local terms energy: -144.249801 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -43.532 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: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -454.635503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.635503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.051634 (E_RNA) where: Base-Base interactions energy: -309.238 where: short stacking energy: -123.606 Base-Backbone interact. energy: -0.325 local terms energy: -145.489382 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -463.962356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.962356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.151102 (E_RNA) where: Base-Base interactions energy: -315.615 where: short stacking energy: -132.617 Base-Backbone interact. energy: -0.327 local terms energy: -148.209831 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -35.559 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: 166 Temperature: 1.150000 Total energy: -424.493427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.493427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.848458 (E_RNA) where: Base-Base interactions energy: -289.567 where: short stacking energy: -123.025 Base-Backbone interact. energy: -0.406 local terms energy: -134.876032 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -31.864 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: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -412.323374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.323374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.437757 (E_RNA) where: Base-Base interactions energy: -287.746 where: short stacking energy: -119.728 Base-Backbone interact. energy: -0.717 local terms energy: -123.974893 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -409.310978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.310978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.468472 (E_RNA) where: Base-Base interactions energy: -279.927 where: short stacking energy: -115.911 Base-Backbone interact. energy: -0.288 local terms energy: -129.253583 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -415.901320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.901320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.268347 (E_RNA) where: Base-Base interactions energy: -282.908 where: short stacking energy: -109.473 Base-Backbone interact. energy: -0.098 local terms energy: -133.262385 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -381.116106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.116106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.986785 (E_RNA) where: Base-Base interactions energy: -249.320 where: short stacking energy: -107.915 Base-Backbone interact. energy: -0.498 local terms energy: -132.168953 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -25.288 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: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -508.960474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.960474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.257985 (E_RNA) where: Base-Base interactions energy: -345.978 where: short stacking energy: -144.933 Base-Backbone interact. energy: 0.177 local terms energy: -163.456820 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -500.918341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.918341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.367920 (E_RNA) where: Base-Base interactions energy: -339.209 where: short stacking energy: -141.752 Base-Backbone interact. energy: -0.029 local terms energy: -162.130497 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -457.505195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.505195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.601768 (E_RNA) where: Base-Base interactions energy: -313.901 where: short stacking energy: -125.307 Base-Backbone interact. energy: -0.190 local terms energy: -143.510662 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -39.100 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: 10 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -466.431123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.431123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.615207 (E_RNA) where: Base-Base interactions energy: -319.275 where: short stacking energy: -143.772 Base-Backbone interact. energy: -2.499 local terms energy: -144.841181 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -431.473192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.473192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.676779 (E_RNA) where: Base-Base interactions energy: -286.411 where: short stacking energy: -122.514 Base-Backbone interact. energy: -0.860 local terms energy: -144.405347 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -433.937597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.937597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.160693 (E_RNA) where: Base-Base interactions energy: -300.514 where: short stacking energy: -124.377 Base-Backbone interact. energy: -0.068 local terms energy: -133.578272 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -38.901 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: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -411.080711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.080711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.650354 (E_RNA) where: Base-Base interactions energy: -271.008 where: short stacking energy: -112.974 Base-Backbone interact. energy: -0.402 local terms energy: -140.239666 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -423.368181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.368181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.726707 (E_RNA) where: Base-Base interactions energy: -280.786 where: short stacking energy: -115.687 Base-Backbone interact. energy: -0.188 local terms energy: -142.752488 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -411.259241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.259241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.098804 (E_RNA) where: Base-Base interactions energy: -271.831 where: short stacking energy: -117.282 Base-Backbone interact. energy: -0.062 local terms energy: -140.206458 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -36.327 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: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -378.195884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.195884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.591269 (E_RNA) where: Base-Base interactions energy: -263.635 where: short stacking energy: -110.955 Base-Backbone interact. energy: -0.211 local terms energy: -114.744820 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -33.760 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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -506.539413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.539413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.663854 (E_RNA) where: Base-Base interactions energy: -348.849 where: short stacking energy: -138.807 Base-Backbone interact. energy: -0.856 local terms energy: -156.958592 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -510.335935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.335935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.484222 (E_RNA) where: Base-Base interactions energy: -344.518 where: short stacking energy: -144.484 Base-Backbone interact. energy: -0.031 local terms energy: -165.935283 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -41.651 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: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -475.926231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.926231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.001065 (E_RNA) where: Base-Base interactions energy: -314.027 where: short stacking energy: -137.270 Base-Backbone interact. energy: -0.491 local terms energy: -161.482968 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -39.041 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: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -447.559703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.559703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.827897 (E_RNA) where: Base-Base interactions energy: -299.258 where: short stacking energy: -140.782 Base-Backbone interact. energy: -0.016 local terms energy: -148.553844 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -41.089 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: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -431.903944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.903944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.607545 (E_RNA) where: Base-Base interactions energy: -297.148 where: short stacking energy: -121.666 Base-Backbone interact. energy: -0.694 local terms energy: -134.764910 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -433.210150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.210150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.554615 (E_RNA) where: Base-Base interactions energy: -293.853 where: short stacking energy: -126.722 Base-Backbone interact. energy: -0.583 local terms energy: -139.118886 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -37.480 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: 168 Temperature: 1.200000 Total energy: -413.779657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.779657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.060951 (E_RNA) where: Base-Base interactions energy: -282.934 where: short stacking energy: -117.283 Base-Backbone interact. energy: 0.379 local terms energy: -131.505458 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -26.884 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: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -403.591895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.591895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.856215 (E_RNA) where: Base-Base interactions energy: -278.552 where: short stacking energy: -120.195 Base-Backbone interact. energy: -0.512 local terms energy: -124.792461 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -30.925 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: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -384.395600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.395600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.687893 (E_RNA) where: Base-Base interactions energy: -262.958 where: short stacking energy: -108.003 Base-Backbone interact. energy: -0.061 local terms energy: -121.669281 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -386.458024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.458024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.776814 (E_RNA) where: Base-Base interactions energy: -265.855 where: short stacking energy: -106.184 Base-Backbone interact. energy: -0.047 local terms energy: -120.874633 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -28.836 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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -510.879622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.879622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.997764 (E_RNA) where: Base-Base interactions energy: -365.824 where: short stacking energy: -145.274 Base-Backbone interact. energy: 0.500 local terms energy: -145.673811 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -39.926 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: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -508.285204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.285204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.443147 (E_RNA) where: Base-Base interactions energy: -343.599 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.092 local terms energy: -164.752026 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -477.278335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.278335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.508742 (E_RNA) where: Base-Base interactions energy: -334.532 where: short stacking energy: -144.961 Base-Backbone interact. energy: -0.824 local terms energy: -142.152667 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -449.100736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.100736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.368199 (E_RNA) where: Base-Base interactions energy: -311.337 where: short stacking energy: -138.256 Base-Backbone interact. energy: -0.148 local terms energy: -137.883216 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -38.092 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: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -430.722272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.722272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.931736 (E_RNA) where: Base-Base interactions energy: -286.709 where: short stacking energy: -113.783 Base-Backbone interact. energy: -0.160 local terms energy: -144.062779 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -433.885871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.885871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.559036 (E_RNA) where: Base-Base interactions energy: -293.924 where: short stacking energy: -130.460 Base-Backbone interact. energy: -0.287 local terms energy: -140.348116 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -35.548 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: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -417.061122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.061122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.518023 (E_RNA) where: Base-Base interactions energy: -290.195 where: short stacking energy: -126.541 Base-Backbone interact. energy: 0.019 local terms energy: -127.342033 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -36.330 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: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -410.404116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.404116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.843753 (E_RNA) where: Base-Base interactions energy: -282.307 where: short stacking energy: -114.866 Base-Backbone interact. energy: -0.357 local terms energy: -128.179411 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -429.999870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.999870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.216873 (E_RNA) where: Base-Base interactions energy: -298.060 where: short stacking energy: -129.656 Base-Backbone interact. energy: -0.199 local terms energy: -132.957836 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 1.217 (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: 169 Temperature: 1.350000 Total energy: -394.333998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.333998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.630076 (E_RNA) where: Base-Base interactions energy: -279.749 where: short stacking energy: -116.021 Base-Backbone interact. energy: -0.407 local terms energy: -114.474336 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -511.034103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.034103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.498722 (E_RNA) where: Base-Base interactions energy: -359.104 where: short stacking energy: -151.094 Base-Backbone interact. energy: -0.688 local terms energy: -151.706428 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -509.088395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.088395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.809801 (E_RNA) where: Base-Base interactions energy: -345.920 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.284 local terms energy: -163.605828 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -47.845 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: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -477.685667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.685667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.825143 (E_RNA) where: Base-Base interactions energy: -321.833 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.099 local terms energy: -155.893127 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -42.904 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: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -455.420043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.420043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.576050 (E_RNA) where: Base-Base interactions energy: -314.466 where: short stacking energy: -135.196 Base-Backbone interact. energy: -0.179 local terms energy: -140.931372 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -449.496697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.496697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.907786 (E_RNA) where: Base-Base interactions energy: -303.907 where: short stacking energy: -129.278 Base-Backbone interact. energy: -0.656 local terms energy: -145.344405 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -37.635 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: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -421.992627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.992627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.190432 (E_RNA) where: Base-Base interactions energy: -292.874 where: short stacking energy: -119.781 Base-Backbone interact. energy: -0.812 local terms energy: -128.503938 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -28.975 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: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -408.584712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.584712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.365947 (E_RNA) where: Base-Base interactions energy: -278.529 where: short stacking energy: -116.044 Base-Backbone interact. energy: 1.943 local terms energy: -132.780010 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -417.900463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.900463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.509412 (E_RNA) where: Base-Base interactions energy: -284.358 where: short stacking energy: -116.380 Base-Backbone interact. energy: -0.383 local terms energy: -133.769133 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -412.351833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.351833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.501621 (E_RNA) where: Base-Base interactions energy: -282.529 where: short stacking energy: -121.413 Base-Backbone interact. energy: -0.120 local terms energy: -129.852898 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -35.108 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: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -405.685742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.685742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.185237 (E_RNA) where: Base-Base interactions energy: -279.874 where: short stacking energy: -113.305 Base-Backbone interact. energy: -0.437 local terms energy: -125.874344 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -506.001437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.001437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.190587 (E_RNA) where: Base-Base interactions energy: -334.025 where: short stacking energy: -143.415 Base-Backbone interact. energy: -0.266 local terms energy: -171.899662 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -44.926 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -487.667732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.667732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.863296 (E_RNA) where: Base-Base interactions energy: -331.188 where: short stacking energy: -149.578 Base-Backbone interact. energy: -0.562 local terms energy: -156.112867 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -39.385 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: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -493.230363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.230363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.772445 (E_RNA) where: Base-Base interactions energy: -345.492 where: short stacking energy: -153.855 Base-Backbone interact. energy: -0.137 local terms energy: -148.143394 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -455.635955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.635955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.100848 (E_RNA) where: Base-Base interactions energy: -297.416 where: short stacking energy: -131.190 Base-Backbone interact. energy: -0.500 local terms energy: -158.184724 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -42.538 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: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -430.946173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.946173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.420736 (E_RNA) where: Base-Base interactions energy: -294.889 where: short stacking energy: -127.941 Base-Backbone interact. energy: -0.137 local terms energy: -136.394386 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -437.960642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.960642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.175202 (E_RNA) where: Base-Base interactions energy: -304.032 where: short stacking energy: -132.863 Base-Backbone interact. energy: -0.781 local terms energy: -133.362670 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -35.394 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: 171 Temperature: 1.200000 Total energy: -431.111860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.111860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.207388 (E_RNA) where: Base-Base interactions energy: -295.741 where: short stacking energy: -126.026 Base-Backbone interact. energy: -0.098 local terms energy: -135.368301 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -33.143 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: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -420.743286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.743286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.635060 (E_RNA) where: Base-Base interactions energy: -288.106 where: short stacking energy: -121.688 Base-Backbone interact. energy: -1.048 local terms energy: -132.480872 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -33.110 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: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -401.669007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.669007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.958530 (E_RNA) where: Base-Base interactions energy: -282.000 where: short stacking energy: -123.813 Base-Backbone interact. energy: -0.350 local terms energy: -120.609125 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -386.289074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.289074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.330686 (E_RNA) where: Base-Base interactions energy: -265.472 where: short stacking energy: -113.494 Base-Backbone interact. energy: -0.311 local terms energy: -120.547370 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -31.540 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: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -493.733871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.733871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.897579 (E_RNA) where: Base-Base interactions energy: -326.276 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.008 local terms energy: -167.613231 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -47.286 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: 172 Temperature: 0.950000 Total energy: -496.117684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.117684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.436019 (E_RNA) where: Base-Base interactions energy: -339.110 where: short stacking energy: -139.062 Base-Backbone interact. energy: -0.978 local terms energy: -156.348208 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -471.426762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.426762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.980102 (E_RNA) where: Base-Base interactions energy: -312.931 where: short stacking energy: -144.031 Base-Backbone interact. energy: -0.022 local terms energy: -159.027294 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -492.766347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.766347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.233165 (E_RNA) where: Base-Base interactions energy: -341.078 where: short stacking energy: -141.035 Base-Backbone interact. energy: 0.755 local terms energy: -152.910310 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -456.925964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.925964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.375679 (E_RNA) where: Base-Base interactions energy: -295.834 where: short stacking energy: -134.384 Base-Backbone interact. energy: -0.134 local terms energy: -161.407536 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -41.619 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: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -434.931773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.931773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.229254 (E_RNA) where: Base-Base interactions energy: -288.412 where: short stacking energy: -122.717 Base-Backbone interact. energy: -0.325 local terms energy: -146.491765 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -37.833 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: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -418.912866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.912866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.095759 (E_RNA) where: Base-Base interactions energy: -283.056 where: short stacking energy: -114.090 Base-Backbone interact. energy: -0.356 local terms energy: -135.684239 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -27.371 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: 172 Temperature: 1.250000 Total energy: -414.393514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.393514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.472951 (E_RNA) where: Base-Base interactions energy: -291.696 where: short stacking energy: -114.475 Base-Backbone interact. energy: -0.249 local terms energy: -122.527470 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -28.709 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: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -409.591735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.591735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.914837 (E_RNA) where: Base-Base interactions energy: -276.148 where: short stacking energy: -120.464 Base-Backbone interact. energy: -0.266 local terms energy: -133.500414 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -31.263 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: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -383.000858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.000858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.774096 (E_RNA) where: Base-Base interactions energy: -259.509 where: short stacking energy: -108.728 Base-Backbone interact. energy: -0.050 local terms energy: -124.214738 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -481.773624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.773624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.975273 (E_RNA) where: Base-Base interactions energy: -317.634 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.013 local terms energy: -164.328369 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -43.030 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -477.047778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.047778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.377754 (E_RNA) where: Base-Base interactions energy: -327.232 where: short stacking energy: -142.896 Base-Backbone interact. energy: -0.810 local terms energy: -149.335978 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -464.930664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.930664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.454741 (E_RNA) where: Base-Base interactions energy: -306.160 where: short stacking energy: -144.497 Base-Backbone interact. energy: -0.497 local terms energy: -158.797360 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -42.171 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: 173 Temperature: 1.050000 Total energy: -461.457784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.457784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.213640 (E_RNA) where: Base-Base interactions energy: -308.633 where: short stacking energy: -147.448 Base-Backbone interact. energy: -0.017 local terms energy: -153.563043 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -475.713651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.713651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.927317 (E_RNA) where: Base-Base interactions energy: -333.015 where: short stacking energy: -139.819 Base-Backbone interact. energy: -0.225 local terms energy: -142.686771 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -419.194182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.194182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.844007 (E_RNA) where: Base-Base interactions energy: -286.284 where: short stacking energy: -122.651 Base-Backbone interact. energy: -0.348 local terms energy: -133.211890 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -431.029396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.029396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.189875 (E_RNA) where: Base-Base interactions energy: -298.101 where: short stacking energy: -119.489 Base-Backbone interact. energy: -0.186 local terms energy: -132.902115 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -33.600 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: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -401.348531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.348531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.586551 (E_RNA) where: Base-Base interactions energy: -272.997 where: short stacking energy: -107.632 Base-Backbone interact. energy: -0.284 local terms energy: -128.305937 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -391.939086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.939086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.310595 (E_RNA) where: Base-Base interactions energy: -258.809 where: short stacking energy: -105.092 Base-Backbone interact. energy: -0.207 local terms energy: -133.295246 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -31.546 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: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -394.934583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.934583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.113831 (E_RNA) where: Base-Base interactions energy: -268.670 where: short stacking energy: -115.218 Base-Backbone interact. energy: -0.715 local terms energy: -125.728638 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -32.965 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: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -487.879168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.879168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.052622 (E_RNA) where: Base-Base interactions energy: -328.044 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.051 local terms energy: -159.957992 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -477.328448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.328448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.573931 (E_RNA) where: Base-Base interactions energy: -327.297 where: short stacking energy: -140.646 Base-Backbone interact. energy: -1.721 local terms energy: -148.555651 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -35.345 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -465.265010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.265010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.599082 (E_RNA) where: Base-Base interactions energy: -313.463 where: short stacking energy: -147.215 Base-Backbone interact. energy: 0.019 local terms energy: -152.155184 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -466.326710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.326710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.361046 (E_RNA) where: Base-Base interactions energy: -311.040 where: short stacking energy: -142.722 Base-Backbone interact. energy: -0.540 local terms energy: -154.780421 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -39.928 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: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -438.962950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.962950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.140593 (E_RNA) where: Base-Base interactions energy: -305.460 where: short stacking energy: -121.853 Base-Backbone interact. energy: -0.315 local terms energy: -133.365034 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -30.632 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -426.044311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.044311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.333930 (E_RNA) where: Base-Base interactions energy: -293.729 where: short stacking energy: -120.572 Base-Backbone interact. energy: -0.226 local terms energy: -132.378275 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -420.430733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.430733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.865718 (E_RNA) where: Base-Base interactions energy: -290.761 where: short stacking energy: -127.525 Base-Backbone interact. energy: -0.384 local terms energy: -129.720631 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -34.437 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: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -417.339006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.339006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.728163 (E_RNA) where: Base-Base interactions energy: -277.698 where: short stacking energy: -108.205 Base-Backbone interact. energy: -0.371 local terms energy: -139.659292 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -31.100 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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -391.436459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.436459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.651172 (E_RNA) where: Base-Base interactions energy: -278.030 where: short stacking energy: -120.555 Base-Backbone interact. energy: -0.307 local terms energy: -113.313535 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -28.126 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: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -386.372866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.372866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.426596 (E_RNA) where: Base-Base interactions energy: -265.422 where: short stacking energy: -111.670 Base-Backbone interact. energy: -1.426 local terms energy: -120.578678 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -490.540937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.540937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.743500 (E_RNA) where: Base-Base interactions energy: -342.302 where: short stacking energy: -147.456 Base-Backbone interact. energy: -0.005 local terms energy: -148.436421 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -40.167 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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -477.107498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.107498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.663998 (E_RNA) where: Base-Base interactions energy: -315.656 where: short stacking energy: -142.542 Base-Backbone interact. energy: -0.029 local terms energy: -161.979630 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -488.751702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.751702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.993360 (E_RNA) where: Base-Base interactions energy: -331.062 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.043 local terms energy: -157.889019 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -459.633145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.633145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.864429 (E_RNA) where: Base-Base interactions energy: -302.872 where: short stacking energy: -139.337 Base-Backbone interact. energy: -0.009 local terms energy: -156.984136 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -45.125 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: 175 Temperature: 1.100000 Total energy: -456.544115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.544115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.835939 (E_RNA) where: Base-Base interactions energy: -307.447 where: short stacking energy: -144.631 Base-Backbone interact. energy: 0.577 local terms energy: -149.965620 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -439.117290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.117290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.305004 (E_RNA) where: Base-Base interactions energy: -291.689 where: short stacking energy: -130.045 Base-Backbone interact. energy: -0.132 local terms energy: -147.483330 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -31.668 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: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -412.658327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.658327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.183303 (E_RNA) where: Base-Base interactions energy: -282.689 where: short stacking energy: -115.420 Base-Backbone interact. energy: -0.709 local terms energy: -129.785182 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -436.258485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.258485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.953475 (E_RNA) where: Base-Base interactions energy: -299.773 where: short stacking energy: -130.725 Base-Backbone interact. energy: 3.645 local terms energy: -140.824765 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -41.296 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: 175 Temperature: 1.300000 Total energy: -392.902172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.902172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.404227 (E_RNA) where: Base-Base interactions energy: -275.604 where: short stacking energy: -120.613 Base-Backbone interact. energy: -0.104 local terms energy: -117.697006 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -31.336 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -405.778964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.778964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.170783 (E_RNA) where: Base-Base interactions energy: -276.338 where: short stacking energy: -121.172 Base-Backbone interact. energy: -0.341 local terms energy: -129.491819 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -500.328314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.328314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.660021 (E_RNA) where: Base-Base interactions energy: -334.442 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.369 local terms energy: -165.848690 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -476.976555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.976555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.108205 (E_RNA) where: Base-Base interactions energy: -315.049 where: short stacking energy: -149.549 Base-Backbone interact. energy: 0.278 local terms energy: -162.337055 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -478.249038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.249038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.466533 (E_RNA) where: Base-Base interactions energy: -324.615 where: short stacking energy: -140.728 Base-Backbone interact. energy: -0.268 local terms energy: -153.583772 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -43.453 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: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -460.806409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.806409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.975216 (E_RNA) where: Base-Base interactions energy: -329.277 where: short stacking energy: -126.421 Base-Backbone interact. energy: 1.096 local terms energy: -132.794111 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -35.829 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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -460.047666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.047666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.342289 (E_RNA) where: Base-Base interactions energy: -315.793 where: short stacking energy: -145.771 Base-Backbone interact. energy: -0.184 local terms energy: -144.365486 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -41.504 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: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -439.738974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.738974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.584807 (E_RNA) where: Base-Base interactions energy: -293.488 where: short stacking energy: -138.495 Base-Backbone interact. energy: 0.513 local terms energy: -147.609538 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -38.078 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: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -409.369219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.369219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.467637 (E_RNA) where: Base-Base interactions energy: -273.463 where: short stacking energy: -109.815 Base-Backbone interact. energy: -0.498 local terms energy: -138.506055 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -31.114 Dist. restrs. and SS energy: 3.098 (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: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -412.096679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.096679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.607903 (E_RNA) where: Base-Base interactions energy: -284.396 where: short stacking energy: -123.742 Base-Backbone interact. energy: -0.767 local terms energy: -127.445067 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -407.231233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.231233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.613870 (E_RNA) where: Base-Base interactions energy: -272.035 where: short stacking energy: -114.758 Base-Backbone interact. energy: -0.083 local terms energy: -135.496324 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -36.615 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: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -383.005211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.005211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.947935 (E_RNA) where: Base-Base interactions energy: -263.177 where: short stacking energy: -115.609 Base-Backbone interact. energy: -0.140 local terms energy: -120.630104 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -29.609 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -504.080381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.080381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.179081 (E_RNA) where: Base-Base interactions energy: -332.471 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.419 local terms energy: -171.288648 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -46.015 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -490.544293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.544293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.741211 (E_RNA) where: Base-Base interactions energy: -338.175 where: short stacking energy: -153.723 Base-Backbone interact. energy: -0.359 local terms energy: -152.206677 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -461.894537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.894537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.271635 (E_RNA) where: Base-Base interactions energy: -307.550 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.098 local terms energy: -154.623456 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -38.531 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: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -465.016920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.016920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.033967 (E_RNA) where: Base-Base interactions energy: -318.456 where: short stacking energy: -145.261 Base-Backbone interact. energy: -0.207 local terms energy: -146.371026 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -36.197 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: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -473.596035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.596035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.754776 (E_RNA) where: Base-Base interactions energy: -336.983 where: short stacking energy: -135.612 Base-Backbone interact. energy: -0.303 local terms energy: -136.468742 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -33.874 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: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -418.791659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.791659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.951546 (E_RNA) where: Base-Base interactions energy: -273.016 where: short stacking energy: -113.142 Base-Backbone interact. energy: -0.257 local terms energy: -148.677903 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 3.160 (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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -434.454346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.454346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.755165 (E_RNA) where: Base-Base interactions energy: -298.987 where: short stacking energy: -125.868 Base-Backbone interact. energy: -0.128 local terms energy: -135.640281 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -40.219 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: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -398.894545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.894545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.067735 (E_RNA) where: Base-Base interactions energy: -269.505 where: short stacking energy: -115.679 Base-Backbone interact. energy: -0.271 local terms energy: -129.292343 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -30.892 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: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -394.002579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.002579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.264539 (E_RNA) where: Base-Base interactions energy: -270.927 where: short stacking energy: -105.739 Base-Backbone interact. energy: -0.200 local terms energy: -123.137759 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -371.031078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.031078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.775873 (E_RNA) where: Base-Base interactions energy: -260.677 where: short stacking energy: -96.518 Base-Backbone interact. energy: -0.837 local terms energy: -112.262479 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -25.377 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: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -494.710978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.710978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.876530 (E_RNA) where: Base-Base interactions energy: -329.807 where: short stacking energy: -150.635 Base-Backbone interact. energy: -2.836 local terms energy: -162.234138 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -42.623 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: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -484.774962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.774962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.229218 (E_RNA) where: Base-Base interactions energy: -323.251 where: short stacking energy: -145.899 Base-Backbone interact. energy: 0.584 local terms energy: -162.562125 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -447.557093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.557093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.324093 (E_RNA) where: Base-Base interactions energy: -299.583 where: short stacking energy: -129.245 Base-Backbone interact. energy: 1.199 local terms energy: -149.940683 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -33.869 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: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -450.128593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.128593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.237539 (E_RNA) where: Base-Base interactions energy: -306.068 where: short stacking energy: -141.049 Base-Backbone interact. energy: -0.313 local terms energy: -143.856154 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -413.578889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.578889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.354824 (E_RNA) where: Base-Base interactions energy: -279.839 where: short stacking energy: -123.706 Base-Backbone interact. energy: 0.734 local terms energy: -136.249599 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -31.734 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: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -444.224015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.224015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.483421 (E_RNA) where: Base-Base interactions energy: -301.532 where: short stacking energy: -125.232 Base-Backbone interact. energy: -0.521 local terms energy: -142.430111 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -33.800 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: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -419.794418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.794418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.082855 (E_RNA) where: Base-Base interactions energy: -285.554 where: short stacking energy: -128.154 Base-Backbone interact. energy: 0.986 local terms energy: -135.515274 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -32.905 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: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -429.814490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.814490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.694676 (E_RNA) where: Base-Base interactions energy: -291.018 where: short stacking energy: -128.052 Base-Backbone interact. energy: -0.021 local terms energy: -139.656000 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -400.702741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.702741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.695993 (E_RNA) where: Base-Base interactions energy: -270.671 where: short stacking energy: -117.897 Base-Backbone interact. energy: -1.275 local terms energy: -132.750797 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -401.008585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.008585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.146981 (E_RNA) where: Base-Base interactions energy: -273.409 where: short stacking energy: -118.580 Base-Backbone interact. energy: -0.360 local terms energy: -127.378690 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -33.898 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: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -484.961740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.961740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.472529 (E_RNA) where: Base-Base interactions energy: -321.929 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.542 local terms energy: -163.001301 where: bonds (distance) C4'-P energy: -33.633 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -43.931 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: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -473.698342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.698342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.916546 (E_RNA) where: Base-Base interactions energy: -317.160 where: short stacking energy: -148.120 Base-Backbone interact. energy: -0.843 local terms energy: -155.914029 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -489.729254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.729254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.904422 (E_RNA) where: Base-Base interactions energy: -334.098 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.262 local terms energy: -155.544114 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -24.371 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: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -458.261919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.261919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.558506 (E_RNA) where: Base-Base interactions energy: -309.997 where: short stacking energy: -140.159 Base-Backbone interact. energy: -0.041 local terms energy: -148.520160 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -424.717351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.717351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.257070 (E_RNA) where: Base-Base interactions energy: -288.774 where: short stacking energy: -131.665 Base-Backbone interact. energy: -0.204 local terms energy: -138.279369 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 2.540 (S_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: 179 Temperature: 1.150000 Total energy: -448.328618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.328618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.998445 (E_RNA) where: Base-Base interactions energy: -306.699 where: short stacking energy: -140.788 Base-Backbone interact. energy: -0.440 local terms energy: -141.859625 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -43.804 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: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -417.746700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.746700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.608745 (E_RNA) where: Base-Base interactions energy: -286.212 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.471 local terms energy: -131.925737 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -404.962335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.962335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.892065 (E_RNA) where: Base-Base interactions energy: -266.977 where: short stacking energy: -117.005 Base-Backbone interact. energy: -0.620 local terms energy: -142.294772 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 4.930 (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: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -412.925338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.925338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.398030 (E_RNA) where: Base-Base interactions energy: -278.448 where: short stacking energy: -122.839 Base-Backbone interact. energy: -0.139 local terms energy: -138.810715 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -405.892598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.892598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.045710 (E_RNA) where: Base-Base interactions energy: -280.940 where: short stacking energy: -115.469 Base-Backbone interact. energy: -0.087 local terms energy: -125.018738 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -32.517 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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -503.721288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.721288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.846206 (E_RNA) where: Base-Base interactions energy: -341.552 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.163 local terms energy: -162.131295 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -49.537 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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -465.833878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.833878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.486561 (E_RNA) where: Base-Base interactions energy: -318.683 where: short stacking energy: -141.429 Base-Backbone interact. energy: -0.039 local terms energy: -147.764985 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -469.505430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.505430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.133579 (E_RNA) where: Base-Base interactions energy: -313.183 where: short stacking energy: -145.118 Base-Backbone interact. energy: 3.361 local terms energy: -160.310916 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -456.297824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.297824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.400244 (E_RNA) where: Base-Base interactions energy: -308.782 where: short stacking energy: -127.597 Base-Backbone interact. energy: -0.546 local terms energy: -147.072551 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -34.955 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: 180 Temperature: 1.100000 Total energy: -436.164963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.164963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.429543 (E_RNA) where: Base-Base interactions energy: -291.922 where: short stacking energy: -131.365 Base-Backbone interact. energy: -0.390 local terms energy: -144.116759 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -420.952607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.952607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.958853 (E_RNA) where: Base-Base interactions energy: -286.294 where: short stacking energy: -129.953 Base-Backbone interact. energy: 1.094 local terms energy: -140.759178 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -416.134857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.134857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.976761 (E_RNA) where: Base-Base interactions energy: -280.976 where: short stacking energy: -131.881 Base-Backbone interact. energy: -1.021 local terms energy: -137.979583 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 3.842 (S_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: -398.919907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.919907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.927449 (E_RNA) where: Base-Base interactions energy: -270.050 where: short stacking energy: -112.765 Base-Backbone interact. energy: -0.054 local terms energy: -129.824175 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -392.468697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.468697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.842172 (E_RNA) where: Base-Base interactions energy: -272.044 where: short stacking energy: -115.593 Base-Backbone interact. energy: 0.505 local terms energy: -121.303294 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -23.598 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: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -387.301679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.301679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.920445 (E_RNA) where: Base-Base interactions energy: -258.771 where: short stacking energy: -112.040 Base-Backbone interact. energy: -0.021 local terms energy: -129.128571 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -33.948 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -32.602 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: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -492.738197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.738197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.022836 (E_RNA) where: Base-Base interactions energy: -336.217 where: short stacking energy: -158.273 Base-Backbone interact. energy: -0.052 local terms energy: -156.753696 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -45.876 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: 181 Temperature: 0.950000 Total energy: -470.689912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.689912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.189881 (E_RNA) where: Base-Base interactions energy: -318.900 where: short stacking energy: -144.874 Base-Backbone interact. energy: -0.024 local terms energy: -152.266341 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -38.909 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -474.397833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.397833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.593443 (E_RNA) where: Base-Base interactions energy: -330.178 where: short stacking energy: -136.492 Base-Backbone interact. energy: -1.236 local terms energy: -143.180052 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -38.157 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: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -442.883917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.883917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.333729 (E_RNA) where: Base-Base interactions energy: -292.238 where: short stacking energy: -125.145 Base-Backbone interact. energy: -1.286 local terms energy: -149.809976 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -29.507 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -441.828079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.828079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.206523 (E_RNA) where: Base-Base interactions energy: -303.152 where: short stacking energy: -139.664 Base-Backbone interact. energy: -0.366 local terms energy: -138.688091 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -419.381567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.381567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.883762 (E_RNA) where: Base-Base interactions energy: -283.125 where: short stacking energy: -111.681 Base-Backbone interact. energy: -0.992 local terms energy: -138.767004 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -29.701 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -408.098983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.098983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.630615 (E_RNA) where: Base-Base interactions energy: -280.042 where: short stacking energy: -123.751 Base-Backbone interact. energy: -1.481 local terms energy: -130.107788 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 3.532 (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: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -409.923063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.923063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.659666 (E_RNA) where: Base-Base interactions energy: -284.332 where: short stacking energy: -119.726 Base-Backbone interact. energy: 0.393 local terms energy: -126.720804 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -397.588940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.588940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.851351 (E_RNA) where: Base-Base interactions energy: -272.153 where: short stacking energy: -106.823 Base-Backbone interact. energy: -1.686 local terms energy: -124.012772 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -386.932114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.932114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.190214 (E_RNA) where: Base-Base interactions energy: -266.868 where: short stacking energy: -116.674 Base-Backbone interact. energy: -0.619 local terms energy: -119.703071 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -30.829 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: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -481.270766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.270766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.459900 (E_RNA) where: Base-Base interactions energy: -319.058 where: short stacking energy: -147.500 Base-Backbone interact. energy: -0.798 local terms energy: -161.603936 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -492.817251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.817251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.395837 (E_RNA) where: Base-Base interactions energy: -328.891 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.006 local terms energy: -164.498091 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -466.179634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.179634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.673755 (E_RNA) where: Base-Base interactions energy: -319.573 where: short stacking energy: -134.353 Base-Backbone interact. energy: -0.167 local terms energy: -146.934423 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -453.474398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.474398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.874754 (E_RNA) where: Base-Base interactions energy: -310.147 where: short stacking energy: -135.907 Base-Backbone interact. energy: 0.257 local terms energy: -143.984617 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -430.019432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.019432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.415111 (E_RNA) where: Base-Base interactions energy: -296.589 where: short stacking energy: -124.925 Base-Backbone interact. energy: -1.449 local terms energy: -132.376665 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -34.838 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: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -420.475503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.475503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.175889 (E_RNA) where: Base-Base interactions energy: -293.781 where: short stacking energy: -124.150 Base-Backbone interact. energy: -0.832 local terms energy: -128.563076 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -413.220166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.220166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.573709 (E_RNA) where: Base-Base interactions energy: -286.702 where: short stacking energy: -136.886 Base-Backbone interact. energy: -0.166 local terms energy: -126.705743 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -36.649 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: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -399.564104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.564104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.233853 (E_RNA) where: Base-Base interactions energy: -282.739 where: short stacking energy: -120.272 Base-Backbone interact. energy: -0.743 local terms energy: -119.752151 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -395.449185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.449185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.239219 (E_RNA) where: Base-Base interactions energy: -270.513 where: short stacking energy: -116.826 Base-Backbone interact. energy: -0.185 local terms energy: -125.540679 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -32.564 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: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -383.925679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.925679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.982346 (E_RNA) where: Base-Base interactions energy: -265.131 where: short stacking energy: -115.486 Base-Backbone interact. energy: 0.667 local terms energy: -123.519158 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 4.057 (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: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -489.663432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.663432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.838385 (E_RNA) where: Base-Base interactions energy: -333.438 where: short stacking energy: -149.053 Base-Backbone interact. energy: 0.611 local terms energy: -157.011931 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -42.588 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: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -465.105977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.105977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.388854 (E_RNA) where: Base-Base interactions energy: -318.902 where: short stacking energy: -133.029 Base-Backbone interact. energy: -0.425 local terms energy: -146.061621 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -464.714585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.714585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.850149 (E_RNA) where: Base-Base interactions energy: -311.931 where: short stacking energy: -135.041 Base-Backbone interact. energy: 0.727 local terms energy: -153.645800 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -441.174858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.174858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.606552 (E_RNA) where: Base-Base interactions energy: -296.785 where: short stacking energy: -134.982 Base-Backbone interact. energy: -0.152 local terms energy: -144.669723 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -444.188618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.188618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.499382 (E_RNA) where: Base-Base interactions energy: -302.692 where: short stacking energy: -137.803 Base-Backbone interact. energy: -0.209 local terms energy: -141.598713 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -441.870518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.870518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.307547 (E_RNA) where: Base-Base interactions energy: -295.732 where: short stacking energy: -132.256 Base-Backbone interact. energy: -0.637 local terms energy: -145.938140 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -417.762452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.762452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.050941 (E_RNA) where: Base-Base interactions energy: -280.879 where: short stacking energy: -128.323 Base-Backbone interact. energy: -0.921 local terms energy: -139.251318 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -411.366842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.366842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.138713 (E_RNA) where: Base-Base interactions energy: -281.239 where: short stacking energy: -124.134 Base-Backbone interact. energy: -0.038 local terms energy: -133.861251 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 3.772 (S_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: 183 Temperature: 1.300000 Total energy: -392.206352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.206352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.921172 (E_RNA) where: Base-Base interactions energy: -272.974 where: short stacking energy: -108.698 Base-Backbone interact. energy: 1.018 local terms energy: -120.964386 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -399.266841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.266841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.478356 (E_RNA) where: Base-Base interactions energy: -283.723 where: short stacking energy: -120.315 Base-Backbone interact. energy: -0.292 local terms energy: -115.462948 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -29.498 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: 184 Temperature: 0.900000 Total energy: -495.552112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.552112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.687680 (E_RNA) where: Base-Base interactions energy: -333.474 where: short stacking energy: -153.264 Base-Backbone interact. energy: 0.260 local terms energy: -162.474664 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -45.346 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: 184 Temperature: 0.950000 Total energy: -470.599836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.599836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.642360 (E_RNA) where: Base-Base interactions energy: -323.082 where: short stacking energy: -142.145 Base-Backbone interact. energy: -0.138 local terms energy: -147.423044 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -42.151 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: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -452.183570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.183570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.531104 (E_RNA) where: Base-Base interactions energy: -317.333 where: short stacking energy: -145.246 Base-Backbone interact. energy: -0.053 local terms energy: -135.145054 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -39.581 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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -468.983045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.983045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.575944 (E_RNA) where: Base-Base interactions energy: -316.229 where: short stacking energy: -146.217 Base-Backbone interact. energy: -0.222 local terms energy: -153.124419 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -453.105686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.105686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.948082 (E_RNA) where: Base-Base interactions energy: -305.600 where: short stacking energy: -137.529 Base-Backbone interact. energy: -0.224 local terms energy: -148.124089 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -430.919503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.919503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.247667 (E_RNA) where: Base-Base interactions energy: -290.304 where: short stacking energy: -124.898 Base-Backbone interact. energy: -0.182 local terms energy: -140.761387 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -412.391258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.391258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.940987 (E_RNA) where: Base-Base interactions energy: -275.846 where: short stacking energy: -122.266 Base-Backbone interact. energy: -1.652 local terms energy: -138.442877 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -413.861683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.861683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.272077 (E_RNA) where: Base-Base interactions energy: -265.274 where: short stacking energy: -111.721 Base-Backbone interact. energy: -0.386 local terms energy: -150.612491 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -405.550180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.550180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.189797 (E_RNA) where: Base-Base interactions energy: -282.501 where: short stacking energy: -115.099 Base-Backbone interact. energy: -0.896 local terms energy: -122.792706 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -31.763 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -382.870136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.870136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.913398 (E_RNA) where: Base-Base interactions energy: -273.278 where: short stacking energy: -122.455 Base-Backbone interact. energy: -0.152 local terms energy: -110.483494 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -497.483408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.483408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.679558 (E_RNA) where: Base-Base interactions energy: -331.676 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.401 local terms energy: -165.602391 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -45.534 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -477.714204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.714204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.861944 (E_RNA) where: Base-Base interactions energy: -326.529 where: short stacking energy: -151.917 Base-Backbone interact. energy: -0.014 local terms energy: -151.318812 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -45.507 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: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -479.686853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.686853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.802546 (E_RNA) where: Base-Base interactions energy: -326.495 where: short stacking energy: -137.907 Base-Backbone interact. energy: -0.009 local terms energy: -153.298346 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -449.880918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.880918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.414956 (E_RNA) where: Base-Base interactions energy: -303.651 where: short stacking energy: -138.702 Base-Backbone interact. energy: -0.050 local terms energy: -146.713829 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -435.371163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.371163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.892705 (E_RNA) where: Base-Base interactions energy: -293.221 where: short stacking energy: -128.382 Base-Backbone interact. energy: -0.089 local terms energy: -142.583197 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -39.709 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: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -436.069132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.069132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.199218 (E_RNA) where: Base-Base interactions energy: -284.551 where: short stacking energy: -127.081 Base-Backbone interact. energy: -1.379 local terms energy: -153.268889 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -432.853023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.853023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.160514 (E_RNA) where: Base-Base interactions energy: -292.593 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.343 local terms energy: -140.224991 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -415.338608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.338608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.583656 (E_RNA) where: Base-Base interactions energy: -277.148 where: short stacking energy: -117.104 Base-Backbone interact. energy: -0.840 local terms energy: -137.594962 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -32.256 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: 185 Temperature: 1.300000 Total energy: -407.784632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.784632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.242027 (E_RNA) where: Base-Base interactions energy: -272.751 where: short stacking energy: -108.059 Base-Backbone interact. energy: -0.061 local terms energy: -135.430015 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -24.934 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: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -393.776936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.776936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.327196 (E_RNA) where: Base-Base interactions energy: -269.294 where: short stacking energy: -103.977 Base-Backbone interact. energy: -0.116 local terms energy: -124.916843 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -30.651 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: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -484.034304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.034304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.071806 (E_RNA) where: Base-Base interactions energy: -322.507 where: short stacking energy: -140.600 Base-Backbone interact. energy: -0.270 local terms energy: -161.295617 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -43.648 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: 186 Temperature: 0.950000 Total energy: -493.667421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.667421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.980116 (E_RNA) where: Base-Base interactions energy: -344.189 where: short stacking energy: -152.884 Base-Backbone interact. energy: 0.314 local terms energy: -150.104502 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -453.279008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.279008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.747846 (E_RNA) where: Base-Base interactions energy: -315.366 where: short stacking energy: -130.769 Base-Backbone interact. energy: -1.348 local terms energy: -137.032992 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -33.067 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: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -455.967563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.967563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.084903 (E_RNA) where: Base-Base interactions energy: -304.922 where: short stacking energy: -129.062 Base-Backbone interact. energy: -0.114 local terms energy: -151.048928 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -435.644371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.644371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.011312 (E_RNA) where: Base-Base interactions energy: -287.811 where: short stacking energy: -126.979 Base-Backbone interact. energy: -2.056 local terms energy: -146.144335 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -447.215943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.215943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.565645 (E_RNA) where: Base-Base interactions energy: -290.548 where: short stacking energy: -134.992 Base-Backbone interact. energy: -1.132 local terms energy: -158.885565 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 3.350 (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: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -431.576508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.576508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.010359 (E_RNA) where: Base-Base interactions energy: -286.383 where: short stacking energy: -134.986 Base-Backbone interact. energy: -0.291 local terms energy: -145.336171 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -396.504959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.504959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.344584 (E_RNA) where: Base-Base interactions energy: -265.212 where: short stacking energy: -108.948 Base-Backbone interact. energy: 0.245 local terms energy: -132.376957 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -32.314 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: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -398.733722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.733722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.915731 (E_RNA) where: Base-Base interactions energy: -270.137 where: short stacking energy: -105.974 Base-Backbone interact. energy: 1.740 local terms energy: -130.519599 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -26.563 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: 186 Temperature: 1.350000 Total energy: -392.923713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.923713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.558116 (E_RNA) where: Base-Base interactions energy: -262.071 where: short stacking energy: -120.789 Base-Backbone interact. energy: 0.019 local terms energy: -131.506060 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -28.462 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -500.029284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.029284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.407011 (E_RNA) where: Base-Base interactions energy: -334.281 where: short stacking energy: -159.839 Base-Backbone interact. energy: -0.340 local terms energy: -165.785734 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -45.410 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: 187 Temperature: 0.950000 Total energy: -513.922386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.922386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.067872 (E_RNA) where: Base-Base interactions energy: -350.455 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.331 local terms energy: -163.281196 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -46.827 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: 187 Temperature: 1.000000 Total energy: -461.008440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.008440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.274104 (E_RNA) where: Base-Base interactions energy: -314.660 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.716 local terms energy: -145.898398 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -36.855 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: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -460.381053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.381053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.672464 (E_RNA) where: Base-Base interactions energy: -317.167 where: short stacking energy: -136.594 Base-Backbone interact. energy: -0.140 local terms energy: -143.366132 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -38.825 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: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -433.659811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.659811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.890253 (E_RNA) where: Base-Base interactions energy: -297.280 where: short stacking energy: -119.371 Base-Backbone interact. energy: 0.204 local terms energy: -136.815109 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -33.454 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: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -443.568159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.568159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.839320 (E_RNA) where: Base-Base interactions energy: -299.661 where: short stacking energy: -129.397 Base-Backbone interact. energy: -0.711 local terms energy: -143.467245 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -416.645385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.645385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.568668 (E_RNA) where: Base-Base interactions energy: -289.959 where: short stacking energy: -128.720 Base-Backbone interact. energy: -1.259 local terms energy: -129.350573 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 3.923 (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: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -407.910858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.910858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.501464 (E_RNA) where: Base-Base interactions energy: -288.525 where: short stacking energy: -122.237 Base-Backbone interact. energy: -0.418 local terms energy: -119.558372 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -414.254270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.254270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.474041 (E_RNA) where: Base-Base interactions energy: -282.861 where: short stacking energy: -118.502 Base-Backbone interact. energy: -0.519 local terms energy: -131.093754 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -31.659 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: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -392.281932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.281932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.499640 (E_RNA) where: Base-Base interactions energy: -268.975 where: short stacking energy: -114.272 Base-Backbone interact. energy: -0.159 local terms energy: -123.366285 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -13.297 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -32.643 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: 188 Temperature: 0.900000 Total energy: -516.635360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.635360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.733510 (E_RNA) where: Base-Base interactions energy: -355.306 where: short stacking energy: -159.344 Base-Backbone interact. energy: 0.178 local terms energy: -161.605457 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -49.687 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: 188 Temperature: 0.950000 Total energy: -489.978894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.978894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.244238 (E_RNA) where: Base-Base interactions energy: -322.782 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.674 local terms energy: -166.787846 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -470.178192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.178192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.411341 (E_RNA) where: Base-Base interactions energy: -320.099 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.063 local terms energy: -150.250017 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -463.717783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.717783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.822800 (E_RNA) where: Base-Base interactions energy: -314.932 where: short stacking energy: -134.490 Base-Backbone interact. energy: -0.112 local terms energy: -148.778506 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -439.300040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.300040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.567169 (E_RNA) where: Base-Base interactions energy: -297.285 where: short stacking energy: -129.257 Base-Backbone interact. energy: -1.437 local terms energy: -140.845169 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -445.792953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.792953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.150473 (E_RNA) where: Base-Base interactions energy: -303.699 where: short stacking energy: -142.912 Base-Backbone interact. energy: -0.183 local terms energy: -142.268606 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -32.298 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: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -419.617494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.617494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.837150 (E_RNA) where: Base-Base interactions energy: -278.349 where: short stacking energy: -117.426 Base-Backbone interact. energy: -0.178 local terms energy: -141.310670 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -419.249247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.249247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.927143 (E_RNA) where: Base-Base interactions energy: -286.850 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.350 local terms energy: -135.727005 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -411.715723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.715723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.281757 (E_RNA) where: Base-Base interactions energy: -285.883 where: short stacking energy: -125.073 Base-Backbone interact. energy: -0.532 local terms energy: -125.867349 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -383.402670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.402670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.032168 (E_RNA) where: Base-Base interactions energy: -258.777 where: short stacking energy: -106.644 Base-Backbone interact. energy: -0.222 local terms energy: -125.033314 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -513.558924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.558924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.815936 (E_RNA) where: Base-Base interactions energy: -351.143 where: short stacking energy: -151.374 Base-Backbone interact. energy: -0.004 local terms energy: -162.669097 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -42.530 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: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -488.797175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.797175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.845122 (E_RNA) where: Base-Base interactions energy: -326.657 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.874 local terms energy: -161.313522 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -479.046222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.046222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.074804 (E_RNA) where: Base-Base interactions energy: -322.342 where: short stacking energy: -147.511 Base-Backbone interact. energy: -0.713 local terms energy: -156.020583 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -37.575 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: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -472.549164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.549164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.831292 (E_RNA) where: Base-Base interactions energy: -309.858 where: short stacking energy: -142.627 Base-Backbone interact. energy: -0.038 local terms energy: -162.935243 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -42.770 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: 189 Temperature: 1.100000 Total energy: -447.669101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.669101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.068045 (E_RNA) where: Base-Base interactions energy: -301.747 where: short stacking energy: -132.470 Base-Backbone interact. energy: -0.293 local terms energy: -146.028627 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -436.464611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.464611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.625963 (E_RNA) where: Base-Base interactions energy: -291.647 where: short stacking energy: -131.586 Base-Backbone interact. energy: -0.058 local terms energy: -144.921079 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -39.373 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: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -409.253510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.253510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.692607 (E_RNA) where: Base-Base interactions energy: -270.788 where: short stacking energy: -105.908 Base-Backbone interact. energy: -0.678 local terms energy: -138.226386 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -30.841 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: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -410.089281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.089281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.840836 (E_RNA) where: Base-Base interactions energy: -275.071 where: short stacking energy: -114.984 Base-Backbone interact. energy: 0.794 local terms energy: -138.564051 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -410.185718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.185718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.739889 (E_RNA) where: Base-Base interactions energy: -268.415 where: short stacking energy: -119.987 Base-Backbone interact. energy: -0.042 local terms energy: -142.283037 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -388.754168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.754168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.343855 (E_RNA) where: Base-Base interactions energy: -266.090 where: short stacking energy: -112.383 Base-Backbone interact. energy: -0.200 local terms energy: -123.053984 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -29.479 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: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -512.355371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.355371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.519635 (E_RNA) where: Base-Base interactions energy: -352.907 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.279 local terms energy: -159.332930 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -472.138640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.138640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.159090 (E_RNA) where: Base-Base interactions energy: -327.611 where: short stacking energy: -141.242 Base-Backbone interact. energy: -0.112 local terms energy: -144.436437 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -40.103 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: 190 Temperature: 1.000000 Total energy: -472.351785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.351785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.562711 (E_RNA) where: Base-Base interactions energy: -323.069 where: short stacking energy: -146.149 Base-Backbone interact. energy: -0.111 local terms energy: -149.382734 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -465.056484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.056484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.319405 (E_RNA) where: Base-Base interactions energy: -314.321 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.051 local terms energy: -150.948065 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -454.493775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.493775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.761796 (E_RNA) where: Base-Base interactions energy: -307.910 where: short stacking energy: -138.629 Base-Backbone interact. energy: -0.010 local terms energy: -146.842030 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -37.722 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: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -443.086360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.086360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.474854 (E_RNA) where: Base-Base interactions energy: -303.471 where: short stacking energy: -138.020 Base-Backbone interact. energy: -0.414 local terms energy: -139.589634 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -413.491681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.491681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.830233 (E_RNA) where: Base-Base interactions energy: -278.464 where: short stacking energy: -117.359 Base-Backbone interact. energy: -0.150 local terms energy: -139.215548 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -404.279007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.279007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.683430 (E_RNA) where: Base-Base interactions energy: -275.444 where: short stacking energy: -114.118 Base-Backbone interact. energy: -0.508 local terms energy: -128.731255 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -396.042870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.042870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.205482 (E_RNA) where: Base-Base interactions energy: -262.850 where: short stacking energy: -104.214 Base-Backbone interact. energy: -1.063 local terms energy: -133.293050 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -399.352112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.352112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.048564 (E_RNA) where: Base-Base interactions energy: -278.160 where: short stacking energy: -118.151 Base-Backbone interact. energy: -0.300 local terms energy: -121.588492 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -510.844914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.844914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.970979 (E_RNA) where: Base-Base interactions energy: -345.572 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.048 local terms energy: -165.350909 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -43.404 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: 191 Temperature: 0.950000 Total energy: -488.437175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.437175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.726589 (E_RNA) where: Base-Base interactions energy: -331.962 where: short stacking energy: -142.507 Base-Backbone interact. energy: -0.285 local terms energy: -156.479923 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -39.756 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: 191 Temperature: 1.000000 Total energy: -471.650432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.650432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.731086 (E_RNA) where: Base-Base interactions energy: -321.904 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.844 local terms energy: -148.983708 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -41.018 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: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -455.319984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.319984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.822626 (E_RNA) where: Base-Base interactions energy: -306.010 where: short stacking energy: -144.974 Base-Backbone interact. energy: 0.183 local terms energy: -149.995074 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -42.744 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -446.774642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.774642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.166230 (E_RNA) where: Base-Base interactions energy: -301.752 where: short stacking energy: -136.531 Base-Backbone interact. energy: -0.047 local terms energy: -145.367177 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -446.545380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.545380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.977181 (E_RNA) where: Base-Base interactions energy: -293.887 where: short stacking energy: -142.949 Base-Backbone interact. energy: -0.065 local terms energy: -153.024880 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -423.322176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.322176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.172525 (E_RNA) where: Base-Base interactions energy: -281.405 where: short stacking energy: -123.298 Base-Backbone interact. energy: -2.754 local terms energy: -144.014300 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -402.807667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.807667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.394918 (E_RNA) where: Base-Base interactions energy: -290.466 where: short stacking energy: -129.921 Base-Backbone interact. energy: -0.755 local terms energy: -112.173611 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -33.688 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: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -401.307506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.307506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.736935 (E_RNA) where: Base-Base interactions energy: -275.127 where: short stacking energy: -123.591 Base-Backbone interact. energy: -0.083 local terms energy: -126.526428 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -411.446360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.446360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.859506 (E_RNA) where: Base-Base interactions energy: -279.792 where: short stacking energy: -119.048 Base-Backbone interact. energy: -0.092 local terms energy: -131.974999 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -38.424 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: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -512.759799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.759799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.905576 (E_RNA) where: Base-Base interactions energy: -346.273 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.007 local terms energy: -166.625795 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -463.502372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.502372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.610597 (E_RNA) where: Base-Base interactions energy: -313.912 where: short stacking energy: -137.737 Base-Backbone interact. energy: -0.473 local terms energy: -149.225573 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -39.149 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: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -465.995053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.995053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.394094 (E_RNA) where: Base-Base interactions energy: -302.069 where: short stacking energy: -142.017 Base-Backbone interact. energy: -0.061 local terms energy: -164.264364 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -459.594140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.594140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.208622 (E_RNA) where: Base-Base interactions energy: -304.111 where: short stacking energy: -131.035 Base-Backbone interact. energy: 0.031 local terms energy: -156.128049 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -460.777015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.777015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.872911 (E_RNA) where: Base-Base interactions energy: -315.227 where: short stacking energy: -142.525 Base-Backbone interact. energy: -0.708 local terms energy: -144.937840 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -40.969 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: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -433.481925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.481925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.038107 (E_RNA) where: Base-Base interactions energy: -287.792 where: short stacking energy: -126.428 Base-Backbone interact. energy: -0.452 local terms energy: -145.793539 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -414.793147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.793147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.002645 (E_RNA) where: Base-Base interactions energy: -292.534 where: short stacking energy: -129.253 Base-Backbone interact. energy: -0.102 local terms energy: -122.366781 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -33.628 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: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -401.741850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.741850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.743520 (E_RNA) where: Base-Base interactions energy: -275.437 where: short stacking energy: -108.880 Base-Backbone interact. energy: -0.811 local terms energy: -129.495896 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -389.395524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.395524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.915105 (E_RNA) where: Base-Base interactions energy: -268.110 where: short stacking energy: -106.407 Base-Backbone interact. energy: -0.564 local terms energy: -121.240986 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -25.248 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: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -411.145114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.145114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.429160 (E_RNA) where: Base-Base interactions energy: -266.808 where: short stacking energy: -126.386 Base-Backbone interact. energy: 1.409 local terms energy: -146.029633 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -41.669 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: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -517.686821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.686821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.751448 (E_RNA) where: Base-Base interactions energy: -342.766 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.594 local terms energy: -174.391600 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -47.602 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: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -481.084614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.084614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.400352 (E_RNA) where: Base-Base interactions energy: -320.313 where: short stacking energy: -149.109 Base-Backbone interact. energy: 0.028 local terms energy: -161.115161 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -41.778 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: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -467.078736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.078736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.177602 (E_RNA) where: Base-Base interactions energy: -308.661 where: short stacking energy: -138.321 Base-Backbone interact. energy: -0.013 local terms energy: -158.502902 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -42.170 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: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -464.525753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.525753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.610562 (E_RNA) where: Base-Base interactions energy: -314.559 where: short stacking energy: -132.567 Base-Backbone interact. energy: -0.062 local terms energy: -149.989364 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -37.743 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: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -445.556902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.556902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.755392 (E_RNA) where: Base-Base interactions energy: -310.423 where: short stacking energy: -122.260 Base-Backbone interact. energy: -0.400 local terms energy: -134.932207 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -417.684890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.684890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.846995 (E_RNA) where: Base-Base interactions energy: -279.124 where: short stacking energy: -106.671 Base-Backbone interact. energy: -0.499 local terms energy: -138.224659 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -416.232597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.232597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.411445 (E_RNA) where: Base-Base interactions energy: -284.256 where: short stacking energy: -114.942 Base-Backbone interact. energy: -1.109 local terms energy: -131.046321 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -31.010 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: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -422.155940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.155940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.382904 (E_RNA) where: Base-Base interactions energy: -291.074 where: short stacking energy: -120.319 Base-Backbone interact. energy: -0.520 local terms energy: -130.789361 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -33.157 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: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -396.965139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.965139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.750271 (E_RNA) where: Base-Base interactions energy: -268.854 where: short stacking energy: -115.278 Base-Backbone interact. energy: -0.890 local terms energy: -131.006199 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -398.771383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.771383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.046872 (E_RNA) where: Base-Base interactions energy: -283.745 where: short stacking energy: -124.103 Base-Backbone interact. energy: 0.140 local terms energy: -115.441560 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -31.055 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: 194 Temperature: 0.900000 Total energy: -505.850301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.850301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.978005 (E_RNA) where: Base-Base interactions energy: -348.924 where: short stacking energy: -149.679 Base-Backbone interact. energy: -0.056 local terms energy: -156.998148 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -470.711841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.711841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.069076 (E_RNA) where: Base-Base interactions energy: -325.582 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.163 local terms energy: -145.324520 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -38.013 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: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -474.769613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.769613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.331600 (E_RNA) where: Base-Base interactions energy: -320.726 where: short stacking energy: -144.858 Base-Backbone interact. energy: -0.066 local terms energy: -154.539965 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -42.902 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: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -467.639248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.639248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.689184 (E_RNA) where: Base-Base interactions energy: -315.431 where: short stacking energy: -141.118 Base-Backbone interact. energy: -0.240 local terms energy: -152.017652 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -35.297 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: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -448.912221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.912221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.115509 (E_RNA) where: Base-Base interactions energy: -311.150 where: short stacking energy: -121.082 Base-Backbone interact. energy: -0.184 local terms energy: -137.781391 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -33.956 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: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -422.556713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.556713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.621379 (E_RNA) where: Base-Base interactions energy: -284.951 where: short stacking energy: -118.233 Base-Backbone interact. energy: -0.607 local terms energy: -137.063479 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -34.032 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: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -429.376962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.376962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.476937 (E_RNA) where: Base-Base interactions energy: -279.974 where: short stacking energy: -127.157 Base-Backbone interact. energy: -0.026 local terms energy: -149.477776 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -36.326 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: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -404.045230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.045230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.446715 (E_RNA) where: Base-Base interactions energy: -280.885 where: short stacking energy: -112.949 Base-Backbone interact. energy: 1.663 local terms energy: -125.224726 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -24.571 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: 194 Temperature: 1.300000 Total energy: -404.875528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.875528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.931115 (E_RNA) where: Base-Base interactions energy: -283.898 where: short stacking energy: -119.793 Base-Backbone interact. energy: -0.484 local terms energy: -123.548879 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -398.138274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.138274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.351245 (E_RNA) where: Base-Base interactions energy: -279.023 where: short stacking energy: -106.875 Base-Backbone interact. energy: -0.381 local terms energy: -118.947254 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -28.218 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: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -515.485235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.485235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.571115 (E_RNA) where: Base-Base interactions energy: -365.269 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.003 local terms energy: -150.299118 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -40.298 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -488.417003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.417003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.756409 (E_RNA) where: Base-Base interactions energy: -332.651 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.055 local terms energy: -156.051018 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -42.652 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: 195 Temperature: 1.000000 Total energy: -475.295613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.295613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.814683 (E_RNA) where: Base-Base interactions energy: -309.797 where: short stacking energy: -144.935 Base-Backbone interact. energy: -0.571 local terms energy: -165.446596 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -463.876300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.876300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.958518 (E_RNA) where: Base-Base interactions energy: -318.254 where: short stacking energy: -126.125 Base-Backbone interact. energy: 0.481 local terms energy: -146.185913 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -39.246 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: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -456.990812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.990812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.085217 (E_RNA) where: Base-Base interactions energy: -313.428 where: short stacking energy: -134.878 Base-Backbone interact. energy: -0.146 local terms energy: -143.510842 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -39.652 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: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -449.324234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.324234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.518747 (E_RNA) where: Base-Base interactions energy: -300.109 where: short stacking energy: -130.338 Base-Backbone interact. energy: -0.087 local terms energy: -149.322921 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -410.963557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.963557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.342865 (E_RNA) where: Base-Base interactions energy: -284.722 where: short stacking energy: -116.250 Base-Backbone interact. energy: -0.083 local terms energy: -126.538077 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -406.376809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.376809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.001572 (E_RNA) where: Base-Base interactions energy: -270.629 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.131 local terms energy: -141.241359 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -406.943388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.943388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.325334 (E_RNA) where: Base-Base interactions energy: -277.496 where: short stacking energy: -113.688 Base-Backbone interact. energy: -0.114 local terms energy: -129.715697 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -384.081489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.081489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.271884 (E_RNA) where: Base-Base interactions energy: -262.257 where: short stacking energy: -115.509 Base-Backbone interact. energy: -1.089 local terms energy: -120.926622 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -30.939 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: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -515.840441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.840441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.217346 (E_RNA) where: Base-Base interactions energy: -355.779 where: short stacking energy: -150.944 Base-Backbone interact. energy: -0.726 local terms energy: -159.711616 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -475.774187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.774187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.097038 (E_RNA) where: Base-Base interactions energy: -319.751 where: short stacking energy: -148.988 Base-Backbone interact. energy: -0.164 local terms energy: -156.182286 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -470.479869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.479869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.830789 (E_RNA) where: Base-Base interactions energy: -326.220 where: short stacking energy: -146.122 Base-Backbone interact. energy: -0.366 local terms energy: -144.245447 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -464.919749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.919749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.182438 (E_RNA) where: Base-Base interactions energy: -309.164 where: short stacking energy: -139.596 Base-Backbone interact. energy: -0.666 local terms energy: -155.352547 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -445.699275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.699275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.562549 (E_RNA) where: Base-Base interactions energy: -296.311 where: short stacking energy: -136.022 Base-Backbone interact. energy: -0.397 local terms energy: -149.854344 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -42.011 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: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -431.903750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.903750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.036564 (E_RNA) where: Base-Base interactions energy: -296.748 where: short stacking energy: -131.592 Base-Backbone interact. energy: -0.739 local terms energy: -134.549611 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -34.247 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: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -412.467737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.467737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.791291 (E_RNA) where: Base-Base interactions energy: -273.311 where: short stacking energy: -121.411 Base-Backbone interact. energy: -0.700 local terms energy: -138.779912 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -28.992 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: 196 Temperature: 1.250000 Total energy: -416.207971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.207971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.464433 (E_RNA) where: Base-Base interactions energy: -285.911 where: short stacking energy: -115.661 Base-Backbone interact. energy: -0.227 local terms energy: -130.326603 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -29.086 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: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -409.700182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.700182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.865554 (E_RNA) where: Base-Base interactions energy: -270.232 where: short stacking energy: -107.579 Base-Backbone interact. energy: -0.565 local terms energy: -139.068558 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -31.060 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -394.371425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.371425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.699023 (E_RNA) where: Base-Base interactions energy: -270.846 where: short stacking energy: -111.378 Base-Backbone interact. energy: 3.495 local terms energy: -127.347770 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -514.376937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.376937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.534715 (E_RNA) where: Base-Base interactions energy: -349.288 where: short stacking energy: -142.291 Base-Backbone interact. energy: -0.346 local terms energy: -164.900721 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -46.461 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: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -484.690094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.690094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.747641 (E_RNA) where: Base-Base interactions energy: -332.770 where: short stacking energy: -135.110 Base-Backbone interact. energy: -0.858 local terms energy: -151.119661 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -482.062802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.062802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.104894 (E_RNA) where: Base-Base interactions energy: -318.980 where: short stacking energy: -139.410 Base-Backbone interact. energy: -0.140 local terms energy: -162.985187 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -466.750135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.750135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.463615 (E_RNA) where: Base-Base interactions energy: -324.984 where: short stacking energy: -133.243 Base-Backbone interact. energy: -0.253 local terms energy: -142.226124 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -440.232474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.232474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.963997 (E_RNA) where: Base-Base interactions energy: -293.351 where: short stacking energy: -124.755 Base-Backbone interact. energy: -1.688 local terms energy: -145.925411 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -37.604 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: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -436.641415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.641415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.841747 (E_RNA) where: Base-Base interactions energy: -291.137 where: short stacking energy: -129.768 Base-Backbone interact. energy: -0.545 local terms energy: -145.159572 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -41.145 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: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -423.483002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.483002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.622316 (E_RNA) where: Base-Base interactions energy: -290.804 where: short stacking energy: -124.206 Base-Backbone interact. energy: 0.567 local terms energy: -133.385417 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -420.413720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.413720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.155897 (E_RNA) where: Base-Base interactions energy: -284.188 where: short stacking energy: -120.307 Base-Backbone interact. energy: -0.493 local terms energy: -136.475073 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -418.134958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.134958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.540063 (E_RNA) where: Base-Base interactions energy: -289.519 where: short stacking energy: -125.126 Base-Backbone interact. energy: -0.084 local terms energy: -128.936782 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -400.749322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.749322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.504332 (E_RNA) where: Base-Base interactions energy: -264.119 where: short stacking energy: -109.113 Base-Backbone interact. energy: -1.415 local terms energy: -135.970388 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -32.372 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: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -521.488361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.488361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.710130 (E_RNA) where: Base-Base interactions energy: -353.561 where: short stacking energy: -145.557 Base-Backbone interact. energy: -0.267 local terms energy: -167.882127 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -523.579568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.579568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.897646 (E_RNA) where: Base-Base interactions energy: -353.371 where: short stacking energy: -161.780 Base-Backbone interact. energy: 0.517 local terms energy: -171.043838 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -475.468183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.468183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.762623 (E_RNA) where: Base-Base interactions energy: -314.949 where: short stacking energy: -136.350 Base-Backbone interact. energy: -0.340 local terms energy: -160.473657 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -47.377 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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -453.140940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.140940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.519849 (E_RNA) where: Base-Base interactions energy: -306.751 where: short stacking energy: -137.187 Base-Backbone interact. energy: -0.419 local terms energy: -146.349399 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -440.838389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.838389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.894198 (E_RNA) where: Base-Base interactions energy: -290.989 where: short stacking energy: -128.507 Base-Backbone interact. energy: 1.567 local terms energy: -151.472599 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -45.613 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: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -420.152112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.152112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.216546 (E_RNA) where: Base-Base interactions energy: -295.077 where: short stacking energy: -114.432 Base-Backbone interact. energy: -1.487 local terms energy: -123.652747 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -31.884 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: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -430.743982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.743982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.240602 (E_RNA) where: Base-Base interactions energy: -286.781 where: short stacking energy: -125.965 Base-Backbone interact. energy: -1.320 local terms energy: -143.139974 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -391.586492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.586492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.814597 (E_RNA) where: Base-Base interactions energy: -269.918 where: short stacking energy: -117.124 Base-Backbone interact. energy: -0.253 local terms energy: -121.643423 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -28.201 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: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -396.001871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.001871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.240499 (E_RNA) where: Base-Base interactions energy: -266.371 where: short stacking energy: -107.286 Base-Backbone interact. energy: -0.387 local terms energy: -129.483044 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -32.549 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: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -396.648632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.648632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.196838 (E_RNA) where: Base-Base interactions energy: -279.359 where: short stacking energy: -101.442 Base-Backbone interact. energy: -0.306 local terms energy: -117.531919 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -32.353 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: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -515.832793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.832793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.961074 (E_RNA) where: Base-Base interactions energy: -361.255 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.380 local terms energy: -154.326384 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -492.221933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.221933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.403777 (E_RNA) where: Base-Base interactions energy: -334.851 where: short stacking energy: -137.802 Base-Backbone interact. energy: -0.003 local terms energy: -157.549286 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -44.453 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: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -467.466119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.466119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.626519 (E_RNA) where: Base-Base interactions energy: -320.574 where: short stacking energy: -145.289 Base-Backbone interact. energy: -0.027 local terms energy: -147.025721 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -38.885 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: 199 Temperature: 1.050000 Total energy: -443.375022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.375022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.894525 (E_RNA) where: Base-Base interactions energy: -297.162 where: short stacking energy: -132.501 Base-Backbone interact. energy: 0.192 local terms energy: -146.924723 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -451.181122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.181122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.504108 (E_RNA) where: Base-Base interactions energy: -306.547 where: short stacking energy: -141.855 Base-Backbone interact. energy: 0.158 local terms energy: -145.115793 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -430.841865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.841865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.107530 (E_RNA) where: Base-Base interactions energy: -279.239 where: short stacking energy: -124.409 Base-Backbone interact. energy: -0.274 local terms energy: -151.595098 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -433.201970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.201970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.740239 (E_RNA) where: Base-Base interactions energy: -297.259 where: short stacking energy: -129.437 Base-Backbone interact. energy: -0.221 local terms energy: -136.260586 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -38.298 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: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -399.306906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.306906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.539163 (E_RNA) where: Base-Base interactions energy: -285.719 where: short stacking energy: -115.131 Base-Backbone interact. energy: -0.213 local terms energy: -113.606742 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -401.957155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.957155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.211685 (E_RNA) where: Base-Base interactions energy: -281.388 where: short stacking energy: -114.680 Base-Backbone interact. energy: -0.758 local terms energy: -120.065442 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -390.376301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.376301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.844275 (E_RNA) where: Base-Base interactions energy: -265.203 where: short stacking energy: -112.639 Base-Backbone interact. energy: -0.797 local terms energy: -124.844961 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -24.954 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: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -509.769357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.769357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.157188 (E_RNA) where: Base-Base interactions energy: -346.133 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.210 local terms energy: -163.814111 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -491.937322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.937322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.386769 (E_RNA) where: Base-Base interactions energy: -339.472 where: short stacking energy: -143.333 Base-Backbone interact. energy: -0.811 local terms energy: -152.103465 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -461.759575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.759575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.167786 (E_RNA) where: Base-Base interactions energy: -312.505 where: short stacking energy: -135.873 Base-Backbone interact. energy: -0.011 local terms energy: -149.651023 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -448.865179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.865179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.331043 (E_RNA) where: Base-Base interactions energy: -304.462 where: short stacking energy: -126.041 Base-Backbone interact. energy: -0.175 local terms energy: -144.693256 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -445.082075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.082075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.496217 (E_RNA) where: Base-Base interactions energy: -297.507 where: short stacking energy: -126.814 Base-Backbone interact. energy: -0.992 local terms energy: -146.997756 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -35.784 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -34.133 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: 200 Temperature: 1.150000 Total energy: -440.215194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.215194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.274007 (E_RNA) where: Base-Base interactions energy: -290.815 where: short stacking energy: -131.245 Base-Backbone interact. energy: 0.951 local terms energy: -150.410213 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -417.903213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.903213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.517876 (E_RNA) where: Base-Base interactions energy: -288.978 where: short stacking energy: -119.032 Base-Backbone interact. energy: -0.145 local terms energy: -129.395569 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -30.034 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: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -410.865246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.865246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.191748 (E_RNA) where: Base-Base interactions energy: -279.714 where: short stacking energy: -120.546 Base-Backbone interact. energy: -0.249 local terms energy: -131.228767 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -404.320333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.320333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.946838 (E_RNA) where: Base-Base interactions energy: -279.826 where: short stacking energy: -117.354 Base-Backbone interact. energy: -0.292 local terms energy: -124.829270 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -373.023201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.023201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.431146 (E_RNA) where: Base-Base interactions energy: -253.800 where: short stacking energy: -92.965 Base-Backbone interact. energy: -0.303 local terms energy: -119.328547 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -21.764 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: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -517.826599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.826599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.162261 (E_RNA) where: Base-Base interactions energy: -359.428 where: short stacking energy: -155.257 Base-Backbone interact. energy: -0.614 local terms energy: -158.120374 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -43.099 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: 201 Temperature: 0.950000 Total energy: -492.469718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.469718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.781185 (E_RNA) where: Base-Base interactions energy: -329.101 where: short stacking energy: -148.363 Base-Backbone interact. energy: -0.670 local terms energy: -163.009903 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -43.772 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: 201 Temperature: 1.000000 Total energy: -464.239563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.239563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.336989 (E_RNA) where: Base-Base interactions energy: -312.628 where: short stacking energy: -148.360 Base-Backbone interact. energy: -0.045 local terms energy: -151.664792 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -40.636 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: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -448.264999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.264999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.447727 (E_RNA) where: Base-Base interactions energy: -295.295 where: short stacking energy: -132.109 Base-Backbone interact. energy: -0.998 local terms energy: -152.154521 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -38.760 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: 201 Temperature: 1.100000 Total energy: -435.544729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.544729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.937789 (E_RNA) where: Base-Base interactions energy: -296.539 where: short stacking energy: -135.202 Base-Backbone interact. energy: -0.173 local terms energy: -139.225333 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -444.060894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.060894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.340313 (E_RNA) where: Base-Base interactions energy: -301.636 where: short stacking energy: -132.395 Base-Backbone interact. energy: -0.976 local terms energy: -141.728300 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -40.113 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: 201 Temperature: 1.200000 Total energy: -416.931999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.931999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.703390 (E_RNA) where: Base-Base interactions energy: -286.224 where: short stacking energy: -127.623 Base-Backbone interact. energy: -0.962 local terms energy: -130.517557 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -415.590418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.590418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.844189 (E_RNA) where: Base-Base interactions energy: -280.182 where: short stacking energy: -122.100 Base-Backbone interact. energy: -0.240 local terms energy: -135.422457 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -404.890305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.890305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.354363 (E_RNA) where: Base-Base interactions energy: -275.074 where: short stacking energy: -121.520 Base-Backbone interact. energy: -0.055 local terms energy: -130.225659 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -28.921 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: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -369.390677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.390677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.616622 (E_RNA) where: Base-Base interactions energy: -251.632 where: short stacking energy: -91.331 Base-Backbone interact. energy: -0.386 local terms energy: -117.598142 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -27.539 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: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -495.089390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.089390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.262769 (E_RNA) where: Base-Base interactions energy: -337.057 where: short stacking energy: -143.115 Base-Backbone interact. energy: -0.120 local terms energy: -158.085423 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -42.454 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: 202 Temperature: 0.950000 Total energy: -507.088180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.088180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.288437 (E_RNA) where: Base-Base interactions energy: -341.843 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.009 local terms energy: -165.436528 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -36.087 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -477.244452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.244452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.702877 (E_RNA) where: Base-Base interactions energy: -313.627 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.491 local terms energy: -163.585095 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -450.141606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.141606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.501468 (E_RNA) where: Base-Base interactions energy: -293.810 where: short stacking energy: -118.201 Base-Backbone interact. energy: -1.311 local terms energy: -155.381272 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -436.327612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.327612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.623448 (E_RNA) where: Base-Base interactions energy: -290.498 where: short stacking energy: -132.030 Base-Backbone interact. energy: -0.297 local terms energy: -145.828560 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -437.131288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.131288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.507959 (E_RNA) where: Base-Base interactions energy: -304.035 where: short stacking energy: -137.556 Base-Backbone interact. energy: -0.068 local terms energy: -133.404550 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -418.746486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.746486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.564284 (E_RNA) where: Base-Base interactions energy: -292.987 where: short stacking energy: -104.658 Base-Backbone interact. energy: -0.234 local terms energy: -126.343230 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 0.818 (S_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: 202 Temperature: 1.250000 Total energy: -399.506195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.506195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.907144 (E_RNA) where: Base-Base interactions energy: -269.888 where: short stacking energy: -114.346 Base-Backbone interact. energy: -0.224 local terms energy: -129.794434 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -30.296 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: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -388.458250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.458250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.792855 (E_RNA) where: Base-Base interactions energy: -271.174 where: short stacking energy: -117.106 Base-Backbone interact. energy: -0.216 local terms energy: -117.402931 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -30.837 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: 202 Temperature: 1.350000 Total energy: -391.224468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.224468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.751990 (E_RNA) where: Base-Base interactions energy: -275.320 where: short stacking energy: -111.602 Base-Backbone interact. energy: -0.261 local terms energy: -116.171143 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -33.767 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: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -503.533054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.533054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.790548 (E_RNA) where: Base-Base interactions energy: -345.475 where: short stacking energy: -148.015 Base-Backbone interact. energy: -0.057 local terms energy: -158.258061 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -514.397875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.397875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.548845 (E_RNA) where: Base-Base interactions energy: -360.059 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.027 local terms energy: -154.462954 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -43.047 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: 203 Temperature: 1.000000 Total energy: -478.833009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.833009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.035054 (E_RNA) where: Base-Base interactions energy: -322.028 where: short stacking energy: -148.097 Base-Backbone interact. energy: -0.057 local terms energy: -156.950443 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -441.448209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.448209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.710011 (E_RNA) where: Base-Base interactions energy: -290.916 where: short stacking energy: -131.242 Base-Backbone interact. energy: -1.194 local terms energy: -149.600376 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -35.342 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: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -459.261550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.261550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.605103 (E_RNA) where: Base-Base interactions energy: -299.387 where: short stacking energy: -133.345 Base-Backbone interact. energy: -0.034 local terms energy: -160.184458 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -39.702 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: 203 Temperature: 1.150000 Total energy: -446.331602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.331602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.619448 (E_RNA) where: Base-Base interactions energy: -294.553 where: short stacking energy: -127.733 Base-Backbone interact. energy: -0.182 local terms energy: -151.884049 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -38.773 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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -427.395980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.395980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.767346 (E_RNA) where: Base-Base interactions energy: -299.237 where: short stacking energy: -134.047 Base-Backbone interact. energy: -0.801 local terms energy: -127.729802 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -40.448 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: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -402.201525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.201525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.608502 (E_RNA) where: Base-Base interactions energy: -275.092 where: short stacking energy: -124.668 Base-Backbone interact. energy: -0.156 local terms energy: -127.360582 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -31.829 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: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -417.006798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.006798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.200556 (E_RNA) where: Base-Base interactions energy: -298.192 where: short stacking energy: -122.296 Base-Backbone interact. energy: -0.128 local terms energy: -118.880066 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -34.477 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: 203 Temperature: 1.350000 Total energy: -393.576014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.576014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.275274 (E_RNA) where: Base-Base interactions energy: -260.213 where: short stacking energy: -109.794 Base-Backbone interact. energy: -0.405 local terms energy: -133.657824 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -27.711 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: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -518.232592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.232592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.552651 (E_RNA) where: Base-Base interactions energy: -351.624 where: short stacking energy: -150.741 Base-Backbone interact. energy: -0.802 local terms energy: -166.126681 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -44.717 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: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -482.959509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.959509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.232524 (E_RNA) where: Base-Base interactions energy: -329.315 where: short stacking energy: -144.344 Base-Backbone interact. energy: -0.841 local terms energy: -153.076543 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -40.981 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: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -474.140992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.140992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.435600 (E_RNA) where: Base-Base interactions energy: -326.682 where: short stacking energy: -151.050 Base-Backbone interact. energy: -1.365 local terms energy: -146.389054 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -38.275 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: 204 Temperature: 1.050000 Total energy: -442.160034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.160034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.750382 (E_RNA) where: Base-Base interactions energy: -292.835 where: short stacking energy: -132.285 Base-Backbone interact. energy: 0.612 local terms energy: -150.527125 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -441.390323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.390323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.581857 (E_RNA) where: Base-Base interactions energy: -300.699 where: short stacking energy: -129.990 Base-Backbone interact. energy: -0.813 local terms energy: -140.069682 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -36.517 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: 2 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -431.593973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.593973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.881257 (E_RNA) where: Base-Base interactions energy: -287.942 where: short stacking energy: -120.853 Base-Backbone interact. energy: -0.686 local terms energy: -143.253503 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -418.059008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.059008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.356900 (E_RNA) where: Base-Base interactions energy: -281.833 where: short stacking energy: -118.039 Base-Backbone interact. energy: 1.325 local terms energy: -137.849097 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -33.028 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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -413.560595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.560595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.696478 (E_RNA) where: Base-Base interactions energy: -277.135 where: short stacking energy: -126.321 Base-Backbone interact. energy: -0.775 local terms energy: -135.786825 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -385.314323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.314323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.946325 (E_RNA) where: Base-Base interactions energy: -256.128 where: short stacking energy: -108.289 Base-Backbone interact. energy: -0.786 local terms energy: -129.032043 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -392.203379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.203379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.853755 (E_RNA) where: Base-Base interactions energy: -282.234 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.257 local terms energy: -110.362639 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -23.704 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -517.934949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.934949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.212268 (E_RNA) where: Base-Base interactions energy: -355.398 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.327 local terms energy: -162.487551 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -44.004 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: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -478.763505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.763505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.905359 (E_RNA) where: Base-Base interactions energy: -318.466 where: short stacking energy: -145.235 Base-Backbone interact. energy: -0.012 local terms energy: -160.427525 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -44.568 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: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -480.839555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.839555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.984215 (E_RNA) where: Base-Base interactions energy: -326.008 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.009 local terms energy: -154.966541 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -49.311 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: 205 Temperature: 1.050000 Total energy: -478.327696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.327696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.333650 (E_RNA) where: Base-Base interactions energy: -324.761 where: short stacking energy: -145.605 Base-Backbone interact. energy: -0.528 local terms energy: -153.044449 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -42.001 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: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -432.681387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.681387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.158961 (E_RNA) where: Base-Base interactions energy: -293.605 where: short stacking energy: -117.922 Base-Backbone interact. energy: -0.458 local terms energy: -139.095533 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -430.126933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.126933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.503569 (E_RNA) where: Base-Base interactions energy: -290.582 where: short stacking energy: -117.627 Base-Backbone interact. energy: -0.775 local terms energy: -139.146623 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -412.235296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.235296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.394092 (E_RNA) where: Base-Base interactions energy: -287.186 where: short stacking energy: -120.637 Base-Backbone interact. energy: -0.203 local terms energy: -125.005089 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -31.799 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: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -429.678557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.678557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.337759 (E_RNA) where: Base-Base interactions energy: -291.172 where: short stacking energy: -125.479 Base-Backbone interact. energy: -0.386 local terms energy: -138.779793 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -400.757974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.757974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.116188 (E_RNA) where: Base-Base interactions energy: -269.268 where: short stacking energy: -114.255 Base-Backbone interact. energy: -0.355 local terms energy: -131.492875 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -379.413325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.413325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.343192 (E_RNA) where: Base-Base interactions energy: -265.638 where: short stacking energy: -111.173 Base-Backbone interact. energy: -0.501 local terms energy: -114.204031 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -26.868 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: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -513.876922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.876922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.267340 (E_RNA) where: Base-Base interactions energy: -343.045 where: short stacking energy: -153.226 Base-Backbone interact. energy: -0.073 local terms energy: -171.149153 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -502.038658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.038658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.239782 (E_RNA) where: Base-Base interactions energy: -337.300 where: short stacking energy: -150.498 Base-Backbone interact. energy: -0.245 local terms energy: -164.694253 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -468.747257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.747257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.304002 (E_RNA) where: Base-Base interactions energy: -330.329 where: short stacking energy: -133.592 Base-Backbone interact. energy: 1.233 local terms energy: -140.208558 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -454.474846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.474846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.719396 (E_RNA) where: Base-Base interactions energy: -307.025 where: short stacking energy: -134.823 Base-Backbone interact. energy: -0.662 local terms energy: -147.032350 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -425.382119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.382119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.922860 (E_RNA) where: Base-Base interactions energy: -286.034 where: short stacking energy: -120.427 Base-Backbone interact. energy: -0.255 local terms energy: -139.634068 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -433.038962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.038962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.372278 (E_RNA) where: Base-Base interactions energy: -294.642 where: short stacking energy: -122.865 Base-Backbone interact. energy: 0.553 local terms energy: -139.283200 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -30.841 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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -420.804822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.804822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.961381 (E_RNA) where: Base-Base interactions energy: -277.865 where: short stacking energy: -122.258 Base-Backbone interact. energy: -0.100 local terms energy: -143.996291 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -401.144219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.144219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.603217 (E_RNA) where: Base-Base interactions energy: -267.008 where: short stacking energy: -110.556 Base-Backbone interact. energy: -0.863 local terms energy: -133.731565 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -24.617 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: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -414.140124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.140124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.740358 (E_RNA) where: Base-Base interactions energy: -281.325 where: short stacking energy: -121.825 Base-Backbone interact. energy: -0.840 local terms energy: -132.575360 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -37.832 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: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -384.777055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.777055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.845789 (E_RNA) where: Base-Base interactions energy: -266.479 where: short stacking energy: -124.743 Base-Backbone interact. energy: 1.192 local terms energy: -120.559186 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -508.947197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.947197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.029172 (E_RNA) where: Base-Base interactions energy: -345.489 where: short stacking energy: -154.389 Base-Backbone interact. energy: -0.041 local terms energy: -163.498891 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -43.328 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: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -476.516436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.516436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.223350 (E_RNA) where: Base-Base interactions energy: -321.214 where: short stacking energy: -154.802 Base-Backbone interact. energy: -1.493 local terms energy: -154.516636 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -44.236 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: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -469.321463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.321463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.718086 (E_RNA) where: Base-Base interactions energy: -322.350 where: short stacking energy: -148.899 Base-Backbone interact. energy: 0.843 local terms energy: -148.211742 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -456.872327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.872327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.105424 (E_RNA) where: Base-Base interactions energy: -314.957 where: short stacking energy: -135.339 Base-Backbone interact. energy: -1.565 local terms energy: -140.582893 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -38.400 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: 207 Temperature: 1.100000 Total energy: -436.526983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.526983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.771417 (E_RNA) where: Base-Base interactions energy: -303.589 where: short stacking energy: -132.757 Base-Backbone interact. energy: -0.668 local terms energy: -132.514063 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -424.178892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.178892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.972048 (E_RNA) where: Base-Base interactions energy: -275.218 where: short stacking energy: -119.841 Base-Backbone interact. energy: -0.733 local terms energy: -149.020496 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -412.028808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.028808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.209339 (E_RNA) where: Base-Base interactions energy: -280.222 where: short stacking energy: -115.203 Base-Backbone interact. energy: -0.234 local terms energy: -131.753632 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -34.865 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: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -418.340367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.340367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.373342 (E_RNA) where: Base-Base interactions energy: -288.957 where: short stacking energy: -127.236 Base-Backbone interact. energy: -0.250 local terms energy: -129.165996 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -32.847 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: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -392.831699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.831699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.194410 (E_RNA) where: Base-Base interactions energy: -270.871 where: short stacking energy: -116.232 Base-Backbone interact. energy: 0.643 local terms energy: -122.966148 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -29.416 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: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -390.735138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.735138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.876756 (E_RNA) where: Base-Base interactions energy: -266.058 where: short stacking energy: -108.724 Base-Backbone interact. energy: -0.145 local terms energy: -124.673764 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -26.965 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: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -496.696311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.696311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.785268 (E_RNA) where: Base-Base interactions energy: -331.360 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.587 local terms energy: -164.838256 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -45.556 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: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -483.706001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.706001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.811295 (E_RNA) where: Base-Base interactions energy: -320.455 where: short stacking energy: -143.986 Base-Backbone interact. energy: -0.359 local terms energy: -162.996880 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -470.049724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.049724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.436644 (E_RNA) where: Base-Base interactions energy: -317.490 where: short stacking energy: -145.420 Base-Backbone interact. energy: -0.146 local terms energy: -152.800105 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -457.399210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.399210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.621328 (E_RNA) where: Base-Base interactions energy: -312.628 where: short stacking energy: -135.375 Base-Backbone interact. energy: -0.234 local terms energy: -144.759194 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -436.425264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.425264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.908551 (E_RNA) where: Base-Base interactions energy: -287.778 where: short stacking energy: -125.856 Base-Backbone interact. energy: -0.119 local terms energy: -149.011049 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -33.924 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -433.961729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.961729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.525222 (E_RNA) where: Base-Base interactions energy: -298.006 where: short stacking energy: -128.640 Base-Backbone interact. energy: 0.078 local terms energy: -136.597597 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -405.150913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.150913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.410703 (E_RNA) where: Base-Base interactions energy: -277.555 where: short stacking energy: -119.217 Base-Backbone interact. energy: -0.286 local terms energy: -127.570091 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -401.352496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.352496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.883838 (E_RNA) where: Base-Base interactions energy: -274.025 where: short stacking energy: -122.968 Base-Backbone interact. energy: -0.026 local terms energy: -127.832793 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -413.817168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.817168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.088738 (E_RNA) where: Base-Base interactions energy: -275.949 where: short stacking energy: -115.749 Base-Backbone interact. energy: -0.324 local terms energy: -137.815069 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -384.675457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.675457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.979450 (E_RNA) where: Base-Base interactions energy: -269.042 where: short stacking energy: -106.672 Base-Backbone interact. energy: -0.585 local terms energy: -115.352179 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -503.190736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.190736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.352777 (E_RNA) where: Base-Base interactions energy: -336.499 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.136 local terms energy: -166.717583 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -482.268626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.268626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.470346 (E_RNA) where: Base-Base interactions energy: -324.653 where: short stacking energy: -146.691 Base-Backbone interact. energy: -0.049 local terms energy: -157.769051 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -45.469 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: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -465.002928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.002928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.432606 (E_RNA) where: Base-Base interactions energy: -316.100 where: short stacking energy: -143.758 Base-Backbone interact. energy: 0.452 local terms energy: -149.784504 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -485.817860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.817860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.011941 (E_RNA) where: Base-Base interactions energy: -332.612 where: short stacking energy: -142.019 Base-Backbone interact. energy: -0.799 local terms energy: -152.601217 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -41.107 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: 209 Temperature: 1.100000 Total energy: -447.280892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.280892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.593689 (E_RNA) where: Base-Base interactions energy: -297.207 where: short stacking energy: -137.749 Base-Backbone interact. energy: 0.121 local terms energy: -150.507418 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -43.512 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: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -431.176646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.176646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.251065 (E_RNA) where: Base-Base interactions energy: -297.979 where: short stacking energy: -131.311 Base-Backbone interact. energy: -0.033 local terms energy: -133.238714 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -36.415 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: 209 Temperature: 1.200000 Total energy: -423.230948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.230948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.445261 (E_RNA) where: Base-Base interactions energy: -292.751 where: short stacking energy: -126.554 Base-Backbone interact. energy: -0.449 local terms energy: -130.245509 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -28.839 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: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -407.801479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.801479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.372382 (E_RNA) where: Base-Base interactions energy: -283.194 where: short stacking energy: -115.902 Base-Backbone interact. energy: -0.514 local terms energy: -124.664253 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -28.760 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: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -400.514450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.514450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.966574 (E_RNA) where: Base-Base interactions energy: -270.674 where: short stacking energy: -111.616 Base-Backbone interact. energy: -0.156 local terms energy: -130.136304 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -395.130528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.130528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.758093 (E_RNA) where: Base-Base interactions energy: -265.710 where: short stacking energy: -117.058 Base-Backbone interact. energy: -0.386 local terms energy: -129.662651 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -28.220 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -492.650054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.650054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.900291 (E_RNA) where: Base-Base interactions energy: -330.760 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.166 local terms energy: -161.974203 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -47.019 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: 210 Temperature: 0.950000 Total energy: -489.055489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.055489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.099787 (E_RNA) where: Base-Base interactions energy: -333.134 where: short stacking energy: -146.486 Base-Backbone interact. energy: -0.295 local terms energy: -155.670839 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -41.737 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: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -482.062587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.062587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.291551 (E_RNA) where: Base-Base interactions energy: -334.235 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.355 local terms energy: -147.701313 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -37.863 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: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -455.396479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.396479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.760473 (E_RNA) where: Base-Base interactions energy: -298.336 where: short stacking energy: -145.566 Base-Backbone interact. energy: -0.036 local terms energy: -157.388871 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -41.006 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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -423.762836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.762836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.896037 (E_RNA) where: Base-Base interactions energy: -280.737 where: short stacking energy: -130.313 Base-Backbone interact. energy: -0.093 local terms energy: -143.066183 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -33.077 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: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -438.808229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.808229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.083055 (E_RNA) where: Base-Base interactions energy: -298.566 where: short stacking energy: -137.298 Base-Backbone interact. energy: 0.247 local terms energy: -140.764707 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -38.103 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: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -407.491777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.491777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.584589 (E_RNA) where: Base-Base interactions energy: -299.015 where: short stacking energy: -115.923 Base-Backbone interact. energy: -0.575 local terms energy: -107.994386 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -406.039581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.039581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.451986 (E_RNA) where: Base-Base interactions energy: -279.352 where: short stacking energy: -120.758 Base-Backbone interact. energy: -0.401 local terms energy: -126.698720 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -25.120 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: 210 Temperature: 1.300000 Total energy: -390.711000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.711000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.807614 (E_RNA) where: Base-Base interactions energy: -264.061 where: short stacking energy: -110.956 Base-Backbone interact. energy: -0.338 local terms energy: -126.408009 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -386.123499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.123499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.738321 (E_RNA) where: Base-Base interactions energy: -275.536 where: short stacking energy: -110.464 Base-Backbone interact. energy: -0.998 local terms energy: -110.204074 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -24.879 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: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -497.281649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.281649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.465891 (E_RNA) where: Base-Base interactions energy: -332.371 where: short stacking energy: -161.224 Base-Backbone interact. energy: 0.895 local terms energy: -165.989655 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -43.571 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: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -481.785745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.785745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.989275 (E_RNA) where: Base-Base interactions energy: -322.194 where: short stacking energy: -151.070 Base-Backbone interact. energy: -0.323 local terms energy: -159.472680 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -45.078 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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -484.674060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.674060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.832571 (E_RNA) where: Base-Base interactions energy: -329.490 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.421 local terms energy: -154.921875 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -43.084 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -463.840467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.840467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.030847 (E_RNA) where: Base-Base interactions energy: -315.140 where: short stacking energy: -147.614 Base-Backbone interact. energy: -0.295 local terms energy: -148.595206 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -454.727889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.727889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.288552 (E_RNA) where: Base-Base interactions energy: -311.830 where: short stacking energy: -145.532 Base-Backbone interact. energy: -0.077 local terms energy: -143.381640 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -41.936 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: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -431.912288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.912288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.102901 (E_RNA) where: Base-Base interactions energy: -296.762 where: short stacking energy: -123.163 Base-Backbone interact. energy: 1.512 local terms energy: -136.853284 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -36.077 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: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -421.687157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.687157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.768902 (E_RNA) where: Base-Base interactions energy: -297.478 where: short stacking energy: -121.793 Base-Backbone interact. energy: -0.469 local terms energy: -123.821408 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -35.317 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: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -415.768249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.768249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.434541 (E_RNA) where: Base-Base interactions energy: -293.535 where: short stacking energy: -128.139 Base-Backbone interact. energy: -0.092 local terms energy: -122.807566 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -414.035622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.035622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.431029 (E_RNA) where: Base-Base interactions energy: -281.216 where: short stacking energy: -121.907 Base-Backbone interact. energy: -0.745 local terms energy: -132.469360 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -36.345 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: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -394.107216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.107216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.636121 (E_RNA) where: Base-Base interactions energy: -261.735 where: short stacking energy: -107.417 Base-Backbone interact. energy: 0.463 local terms energy: -133.365090 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -493.150199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.150199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.263673 (E_RNA) where: Base-Base interactions energy: -328.416 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.249 local terms energy: -164.598600 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -487.997281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.997281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.220977 (E_RNA) where: Base-Base interactions energy: -325.021 where: short stacking energy: -148.544 Base-Backbone interact. energy: -0.254 local terms energy: -162.946229 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -44.012 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: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -463.640415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.640415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.958169 (E_RNA) where: Base-Base interactions energy: -316.036 where: short stacking energy: -142.755 Base-Backbone interact. energy: -0.475 local terms energy: -147.447251 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -442.907238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.907238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.366229 (E_RNA) where: Base-Base interactions energy: -299.767 where: short stacking energy: -131.968 Base-Backbone interact. energy: -0.124 local terms energy: -143.475382 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -34.902 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: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -444.649043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.649043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.925352 (E_RNA) where: Base-Base interactions energy: -303.389 where: short stacking energy: -134.303 Base-Backbone interact. energy: -0.154 local terms energy: -141.382755 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -36.072 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: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -451.070511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.070511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.825521 (E_RNA) where: Base-Base interactions energy: -300.987 where: short stacking energy: -142.889 Base-Backbone interact. energy: -0.517 local terms energy: -150.321367 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -407.690618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.690618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.766099 (E_RNA) where: Base-Base interactions energy: -275.135 where: short stacking energy: -113.969 Base-Backbone interact. energy: -0.408 local terms energy: -133.223916 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -406.925502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.925502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.157928 (E_RNA) where: Base-Base interactions energy: -278.684 where: short stacking energy: -113.287 Base-Backbone interact. energy: 1.928 local terms energy: -130.402546 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -412.334653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.334653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.736082 (E_RNA) where: Base-Base interactions energy: -276.038 where: short stacking energy: -108.783 Base-Backbone interact. energy: 7.073 local terms energy: -143.770614 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -33.078 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: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -382.020803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.020803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.195331 (E_RNA) where: Base-Base interactions energy: -259.545 where: short stacking energy: -113.707 Base-Backbone interact. energy: -0.546 local terms energy: -122.104509 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -29.051 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: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -499.468786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.468786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.527080 (E_RNA) where: Base-Base interactions energy: -336.232 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.279 local terms energy: -163.016117 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -49.297 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: 213 Temperature: 0.950000 Total energy: -473.543344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.543344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.830887 (E_RNA) where: Base-Base interactions energy: -317.722 where: short stacking energy: -148.712 Base-Backbone interact. energy: -0.005 local terms energy: -156.104252 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -41.134 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -478.012533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.012533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.189208 (E_RNA) where: Base-Base interactions energy: -328.803 where: short stacking energy: -143.518 Base-Backbone interact. energy: 0.017 local terms energy: -149.403339 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -38.629 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: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -449.597842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.597842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.924934 (E_RNA) where: Base-Base interactions energy: -315.362 where: short stacking energy: -148.267 Base-Backbone interact. energy: 0.507 local terms energy: -135.069739 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -41.392 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: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -448.494300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.494300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.920393 (E_RNA) where: Base-Base interactions energy: -302.171 where: short stacking energy: -135.042 Base-Backbone interact. energy: -0.476 local terms energy: -146.273941 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -426.478532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.478532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.936255 (E_RNA) where: Base-Base interactions energy: -278.669 where: short stacking energy: -129.755 Base-Backbone interact. energy: -1.003 local terms energy: -147.263577 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -419.942422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.942422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.438022 (E_RNA) where: Base-Base interactions energy: -286.133 where: short stacking energy: -118.299 Base-Backbone interact. energy: -1.107 local terms energy: -133.197747 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -30.374 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: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -409.944237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.944237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.554600 (E_RNA) where: Base-Base interactions energy: -269.326 where: short stacking energy: -113.864 Base-Backbone interact. energy: -0.201 local terms energy: -141.028486 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -406.781708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.781708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.027949 (E_RNA) where: Base-Base interactions energy: -273.823 where: short stacking energy: -115.196 Base-Backbone interact. energy: -0.333 local terms energy: -132.872431 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -26.251 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -401.147898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.147898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.384922 (E_RNA) where: Base-Base interactions energy: -271.416 where: short stacking energy: -122.872 Base-Backbone interact. energy: -0.453 local terms energy: -129.516635 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -485.257648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.257648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.419478 (E_RNA) where: Base-Base interactions energy: -323.821 where: short stacking energy: -151.748 Base-Backbone interact. energy: -0.565 local terms energy: -161.033790 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -43.173 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -483.600830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.600830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.725490 (E_RNA) where: Base-Base interactions energy: -326.238 where: short stacking energy: -153.724 Base-Backbone interact. energy: 0.153 local terms energy: -157.640538 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -42.508 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: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -467.196344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.196344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.350789 (E_RNA) where: Base-Base interactions energy: -325.850 where: short stacking energy: -137.418 Base-Backbone interact. energy: -1.209 local terms energy: -140.292496 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -38.729 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: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -459.100148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.100148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.216888 (E_RNA) where: Base-Base interactions energy: -308.555 where: short stacking energy: -140.538 Base-Backbone interact. energy: -0.101 local terms energy: -150.560719 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -432.749191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.749191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.071851 (E_RNA) where: Base-Base interactions energy: -299.757 where: short stacking energy: -134.701 Base-Backbone interact. energy: -0.091 local terms energy: -133.223493 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -33.735 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: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -440.989705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.989705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.088011 (E_RNA) where: Base-Base interactions energy: -289.612 where: short stacking energy: -124.353 Base-Backbone interact. energy: -0.570 local terms energy: -150.906568 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -37.639 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: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -429.540405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.540405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.745081 (E_RNA) where: Base-Base interactions energy: -308.724 where: short stacking energy: -129.368 Base-Backbone interact. energy: -0.213 local terms energy: -120.807307 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -419.812956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.812956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.434073 (E_RNA) where: Base-Base interactions energy: -289.457 where: short stacking energy: -130.666 Base-Backbone interact. energy: -0.366 local terms energy: -130.610936 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -379.932886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.932886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.182713 (E_RNA) where: Base-Base interactions energy: -266.586 where: short stacking energy: -113.342 Base-Backbone interact. energy: -0.920 local terms energy: -112.676648 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -25.853 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: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -375.673168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.673168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.100706 (E_RNA) where: Base-Base interactions energy: -262.549 where: short stacking energy: -103.168 Base-Backbone interact. energy: -0.829 local terms energy: -112.723097 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -26.216 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: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -487.949226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.949226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.059008 (E_RNA) where: Base-Base interactions energy: -325.371 where: short stacking energy: -154.451 Base-Backbone interact. energy: -0.018 local terms energy: -162.669381 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -42.350 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: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -485.272698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.272698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.312763 (E_RNA) where: Base-Base interactions energy: -321.147 where: short stacking energy: -145.551 Base-Backbone interact. energy: -0.365 local terms energy: -163.800915 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -44.973 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: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -487.453380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.453380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.736113 (E_RNA) where: Base-Base interactions energy: -328.235 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.001 local terms energy: -159.500589 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -476.880820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.880820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.173501 (E_RNA) where: Base-Base interactions energy: -310.411 where: short stacking energy: -140.360 Base-Backbone interact. energy: -0.004 local terms energy: -166.757992 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -40.382 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: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -432.161194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.161194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.248964 (E_RNA) where: Base-Base interactions energy: -300.711 where: short stacking energy: -119.530 Base-Backbone interact. energy: -0.110 local terms energy: -131.428580 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -28.855 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: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -441.005862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.005862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.278897 (E_RNA) where: Base-Base interactions energy: -294.129 where: short stacking energy: -132.055 Base-Backbone interact. energy: -0.069 local terms energy: -147.081074 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -37.090 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: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -424.304532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.304532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.681141 (E_RNA) where: Base-Base interactions energy: -292.021 where: short stacking energy: -136.320 Base-Backbone interact. energy: -0.878 local terms energy: -131.782348 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -36.447 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: 215 Temperature: 1.250000 Total energy: -387.282471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.282471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.538103 (E_RNA) where: Base-Base interactions energy: -269.820 where: short stacking energy: -108.018 Base-Backbone interact. energy: -0.442 local terms energy: -117.276755 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -22.536 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: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -390.626301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.626301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.331762 (E_RNA) where: Base-Base interactions energy: -265.292 where: short stacking energy: -112.029 Base-Backbone interact. energy: -0.436 local terms energy: -125.603573 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -375.785248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.785248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.324419 (E_RNA) where: Base-Base interactions energy: -261.434 where: short stacking energy: -104.306 Base-Backbone interact. energy: -0.549 local terms energy: -119.340947 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -26.852 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -511.912922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.912922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.071099 (E_RNA) where: Base-Base interactions energy: -355.740 where: short stacking energy: -150.723 Base-Backbone interact. energy: -0.371 local terms energy: -155.959899 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -41.045 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: 216 Temperature: 0.950000 Total energy: -483.765810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.765810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.830569 (E_RNA) where: Base-Base interactions energy: -333.833 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.260 local terms energy: -149.737783 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -46.231 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -464.133112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.133112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.222318 (E_RNA) where: Base-Base interactions energy: -313.766 where: short stacking energy: -141.281 Base-Backbone interact. energy: -0.074 local terms energy: -150.381814 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -40.024 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: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -460.516795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.516795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.700819 (E_RNA) where: Base-Base interactions energy: -311.606 where: short stacking energy: -142.655 Base-Backbone interact. energy: -0.936 local terms energy: -148.158236 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -41.487 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: 216 Temperature: 1.100000 Total energy: -441.109017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.109017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.007984 (E_RNA) where: Base-Base interactions energy: -292.147 where: short stacking energy: -131.279 Base-Backbone interact. energy: -0.076 local terms energy: -149.785342 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -447.790942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.790942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.179072 (E_RNA) where: Base-Base interactions energy: -309.583 where: short stacking energy: -137.331 Base-Backbone interact. energy: 0.917 local terms energy: -139.513369 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -422.141701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.141701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.639650 (E_RNA) where: Base-Base interactions energy: -296.546 where: short stacking energy: -130.811 Base-Backbone interact. energy: -0.910 local terms energy: -125.182767 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -35.192 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: 216 Temperature: 1.250000 Total energy: -391.248666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.248666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.571943 (E_RNA) where: Base-Base interactions energy: -276.510 where: short stacking energy: -105.514 Base-Backbone interact. energy: -1.634 local terms energy: -113.428432 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -394.747205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.747205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.810804 (E_RNA) where: Base-Base interactions energy: -267.114 where: short stacking energy: -103.333 Base-Backbone interact. energy: -0.632 local terms energy: -127.064403 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -31.022 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: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -392.012459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.012459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.584370 (E_RNA) where: Base-Base interactions energy: -262.766 where: short stacking energy: -115.714 Base-Backbone interact. energy: -0.119 local terms energy: -129.699284 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -34.269 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: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -525.927518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.927518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.202383 (E_RNA) where: Base-Base interactions energy: -362.611 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.384 local terms energy: -163.207444 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -485.672012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.672012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.833211 (E_RNA) where: Base-Base interactions energy: -337.780 where: short stacking energy: -150.505 Base-Backbone interact. energy: -0.120 local terms energy: -147.932798 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -42.721 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: 217 Temperature: 1.000000 Total energy: -461.850227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.850227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.013455 (E_RNA) where: Base-Base interactions energy: -316.054 where: short stacking energy: -139.858 Base-Backbone interact. energy: -0.532 local terms energy: -145.426845 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -41.169 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: 217 Temperature: 1.050000 Total energy: -449.269632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.269632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.535922 (E_RNA) where: Base-Base interactions energy: -292.339 where: short stacking energy: -134.430 Base-Backbone interact. energy: -0.192 local terms energy: -158.004508 where: bonds (distance) C4'-P energy: -36.904 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -440.881027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.881027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.037386 (E_RNA) where: Base-Base interactions energy: -299.736 where: short stacking energy: -127.433 Base-Backbone interact. energy: -0.011 local terms energy: -141.289699 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -32.518 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: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -439.483213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.483213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.552479 (E_RNA) where: Base-Base interactions energy: -297.601 where: short stacking energy: -131.694 Base-Backbone interact. energy: -0.087 local terms energy: -141.864914 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -37.389 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: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -410.599191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.599191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.745703 (E_RNA) where: Base-Base interactions energy: -283.041 where: short stacking energy: -121.225 Base-Backbone interact. energy: -0.238 local terms energy: -127.466474 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -30.232 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -408.019585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.019585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.871077 (E_RNA) where: Base-Base interactions energy: -288.712 where: short stacking energy: -126.991 Base-Backbone interact. energy: -0.052 local terms energy: -120.107014 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -392.963072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.963072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.503087 (E_RNA) where: Base-Base interactions energy: -279.650 where: short stacking energy: -111.338 Base-Backbone interact. energy: -1.215 local terms energy: -112.638621 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -20.266 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -411.919897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.919897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.225563 (E_RNA) where: Base-Base interactions energy: -280.572 where: short stacking energy: -117.066 Base-Backbone interact. energy: -0.740 local terms energy: -130.913199 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -507.046041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.046041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.502237 (E_RNA) where: Base-Base interactions energy: -348.820 where: short stacking energy: -153.829 Base-Backbone interact. energy: -0.179 local terms energy: -158.502595 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -506.182546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.182546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.270242 (E_RNA) where: Base-Base interactions energy: -346.548 where: short stacking energy: -148.649 Base-Backbone interact. energy: -0.159 local terms energy: -159.562912 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -41.396 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: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -451.044316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.044316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.091523 (E_RNA) where: Base-Base interactions energy: -303.784 where: short stacking energy: -129.674 Base-Backbone interact. energy: -1.163 local terms energy: -146.144581 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -36.127 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: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -471.565399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.565399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.876690 (E_RNA) where: Base-Base interactions energy: -323.416 where: short stacking energy: -143.626 Base-Backbone interact. energy: -0.253 local terms energy: -148.207281 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -42.835 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: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -453.647584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.647584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.709553 (E_RNA) where: Base-Base interactions energy: -306.797 where: short stacking energy: -129.639 Base-Backbone interact. energy: -1.266 local terms energy: -145.646226 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -446.016045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.016045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.497292 (E_RNA) where: Base-Base interactions energy: -293.553 where: short stacking energy: -133.535 Base-Backbone interact. energy: 0.380 local terms energy: -153.324412 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -40.610 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: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -435.897475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.897475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.938407 (E_RNA) where: Base-Base interactions energy: -299.476 where: short stacking energy: -129.325 Base-Backbone interact. energy: -0.018 local terms energy: -136.444683 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -40.705 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: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -397.594897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.594897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.773058 (E_RNA) where: Base-Base interactions energy: -254.289 where: short stacking energy: -114.908 Base-Backbone interact. energy: -1.266 local terms energy: -143.218154 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -409.737653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.737653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.992539 (E_RNA) where: Base-Base interactions energy: -292.559 where: short stacking energy: -121.011 Base-Backbone interact. energy: -0.304 local terms energy: -117.129982 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -24.159 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -388.433336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.433336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.782393 (E_RNA) where: Base-Base interactions energy: -271.830 where: short stacking energy: -113.659 Base-Backbone interact. energy: -0.342 local terms energy: -116.609767 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -27.261 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: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -519.608633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.608633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.726561 (E_RNA) where: Base-Base interactions energy: -354.018 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.059 local terms energy: -165.649742 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -41.228 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: 219 Temperature: 0.950000 Total energy: -495.157291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.157291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.772217 (E_RNA) where: Base-Base interactions energy: -343.303 where: short stacking energy: -148.526 Base-Backbone interact. energy: -0.129 local terms energy: -152.339895 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -44.070 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: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -466.216925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.216925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.671874 (E_RNA) where: Base-Base interactions energy: -309.338 where: short stacking energy: -137.921 Base-Backbone interact. energy: -0.046 local terms energy: -157.287220 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -39.378 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: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -456.408138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.408138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.494160 (E_RNA) where: Base-Base interactions energy: -307.562 where: short stacking energy: -139.659 Base-Backbone interact. energy: 2.182 local terms energy: -151.114311 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -44.475 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: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -446.422991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.422991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.528537 (E_RNA) where: Base-Base interactions energy: -305.498 where: short stacking energy: -143.623 Base-Backbone interact. energy: -0.125 local terms energy: -140.905720 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -444.279365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.279365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.449213 (E_RNA) where: Base-Base interactions energy: -297.324 where: short stacking energy: -127.372 Base-Backbone interact. energy: -0.204 local terms energy: -146.921204 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -418.387492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.387492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.530711 (E_RNA) where: Base-Base interactions energy: -288.341 where: short stacking energy: -121.097 Base-Backbone interact. energy: -0.558 local terms energy: -129.631442 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -27.594 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: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -420.284312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.284312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.520772 (E_RNA) where: Base-Base interactions energy: -280.390 where: short stacking energy: -122.070 Base-Backbone interact. energy: -0.938 local terms energy: -139.193437 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -393.097577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.097577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.285167 (E_RNA) where: Base-Base interactions energy: -274.742 where: short stacking energy: -112.086 Base-Backbone interact. energy: 0.060 local terms energy: -118.602481 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -31.123 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: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -387.553748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.553748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.899148 (E_RNA) where: Base-Base interactions energy: -262.652 where: short stacking energy: -108.289 Base-Backbone interact. energy: -0.154 local terms energy: -125.092489 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -20.293 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: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -516.272021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.272021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.436378 (E_RNA) where: Base-Base interactions energy: -354.521 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.118 local terms energy: -161.797520 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -42.839 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: 220 Temperature: 0.950000 Total energy: -473.437731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.437731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.921328 (E_RNA) where: Base-Base interactions energy: -310.018 where: short stacking energy: -141.443 Base-Backbone interact. energy: -0.086 local terms energy: -163.817498 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -464.481626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.481626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.517649 (E_RNA) where: Base-Base interactions energy: -316.288 where: short stacking energy: -131.524 Base-Backbone interact. energy: -0.132 local terms energy: -148.098431 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -36.448 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: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -458.167601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.167601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.530278 (E_RNA) where: Base-Base interactions energy: -309.179 where: short stacking energy: -138.683 Base-Backbone interact. energy: -0.161 local terms energy: -149.190537 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -37.216 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: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -460.739599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.739599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.894739 (E_RNA) where: Base-Base interactions energy: -311.120 where: short stacking energy: -140.439 Base-Backbone interact. energy: -0.184 local terms energy: -149.590578 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -437.417719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.417719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.135227 (E_RNA) where: Base-Base interactions energy: -305.166 where: short stacking energy: -143.819 Base-Backbone interact. energy: -0.078 local terms energy: -132.891750 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -412.445320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.445320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.705469 (E_RNA) where: Base-Base interactions energy: -288.936 where: short stacking energy: -120.746 Base-Backbone interact. energy: -0.654 local terms energy: -123.115836 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -422.351296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.351296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.712960 (E_RNA) where: Base-Base interactions energy: -288.118 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.207 local terms energy: -134.388223 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -32.677 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: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -400.617173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.617173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.042256 (E_RNA) where: Base-Base interactions energy: -272.647 where: short stacking energy: -112.271 Base-Backbone interact. energy: -0.133 local terms energy: -128.262007 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -29.647 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: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -394.251444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.251444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.514684 (E_RNA) where: Base-Base interactions energy: -277.087 where: short stacking energy: -114.884 Base-Backbone interact. energy: -0.318 local terms energy: -117.109119 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -26.571 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -513.500792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.500792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.746315 (E_RNA) where: Base-Base interactions energy: -353.031 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.257 local terms energy: -160.458220 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -41.705 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: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -479.622962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.622962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.874622 (E_RNA) where: Base-Base interactions energy: -322.646 where: short stacking energy: -142.285 Base-Backbone interact. energy: -0.636 local terms energy: -156.591870 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -40.830 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -461.643377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.643377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.850984 (E_RNA) where: Base-Base interactions energy: -320.375 where: short stacking energy: -141.013 Base-Backbone interact. energy: -1.071 local terms energy: -140.405122 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -34.655 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: 221 Temperature: 1.050000 Total energy: -468.309481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.309481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.487274 (E_RNA) where: Base-Base interactions energy: -318.126 where: short stacking energy: -138.090 Base-Backbone interact. energy: -0.825 local terms energy: -149.536229 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -43.248 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -464.622929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.622929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.648471 (E_RNA) where: Base-Base interactions energy: -308.271 where: short stacking energy: -142.562 Base-Backbone interact. energy: -0.163 local terms energy: -156.214409 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -40.290 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: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -426.328713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.328713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.905976 (E_RNA) where: Base-Base interactions energy: -289.227 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.206 local terms energy: -137.473423 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -37.703 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -417.961077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.961077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.105185 (E_RNA) where: Base-Base interactions energy: -283.682 where: short stacking energy: -116.210 Base-Backbone interact. energy: -0.349 local terms energy: -134.074751 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -410.180550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.180550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.375789 (E_RNA) where: Base-Base interactions energy: -275.339 where: short stacking energy: -116.543 Base-Backbone interact. energy: -1.040 local terms energy: -133.996808 where: bonds (distance) C4'-P energy: -34.625 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -27.695 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: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -428.756992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.756992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.981527 (E_RNA) where: Base-Base interactions energy: -282.133 where: short stacking energy: -116.428 Base-Backbone interact. energy: -0.035 local terms energy: -146.813708 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -36.838 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: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -396.231279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.231279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.554947 (E_RNA) where: Base-Base interactions energy: -275.220 where: short stacking energy: -111.902 Base-Backbone interact. energy: -0.103 local terms energy: -121.231738 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -26.512 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: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -506.697812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.697812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.935704 (E_RNA) where: Base-Base interactions energy: -346.348 where: short stacking energy: -142.749 Base-Backbone interact. energy: -0.561 local terms energy: -160.026423 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -489.095752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.095752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.117728 (E_RNA) where: Base-Base interactions energy: -326.181 where: short stacking energy: -145.361 Base-Backbone interact. energy: -0.641 local terms energy: -162.295571 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -41.636 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: 3, replica: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -456.686453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.686453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.784100 (E_RNA) where: Base-Base interactions energy: -319.104 where: short stacking energy: -134.095 Base-Backbone interact. energy: -0.197 local terms energy: -137.483314 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -461.462080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.462080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.806904 (E_RNA) where: Base-Base interactions energy: -321.729 where: short stacking energy: -141.212 Base-Backbone interact. energy: -0.267 local terms energy: -139.811560 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -453.989732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.989732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.095868 (E_RNA) where: Base-Base interactions energy: -302.436 where: short stacking energy: -139.376 Base-Backbone interact. energy: -0.236 local terms energy: -151.424636 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -414.646321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.646321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.150353 (E_RNA) where: Base-Base interactions energy: -279.115 where: short stacking energy: -118.124 Base-Backbone interact. energy: -1.959 local terms energy: -134.076019 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -33.327 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: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -442.997808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.997808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.451360 (E_RNA) where: Base-Base interactions energy: -292.151 where: short stacking energy: -140.021 Base-Backbone interact. energy: -0.102 local terms energy: -151.198397 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -424.948500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.948500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.186020 (E_RNA) where: Base-Base interactions energy: -284.486 where: short stacking energy: -126.351 Base-Backbone interact. energy: -0.088 local terms energy: -140.611859 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -393.716844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.716844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.157189 (E_RNA) where: Base-Base interactions energy: -261.234 where: short stacking energy: -104.882 Base-Backbone interact. energy: -0.153 local terms energy: -132.770645 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -27.380 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: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -394.794162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.794162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.231656 (E_RNA) where: Base-Base interactions energy: -275.831 where: short stacking energy: -109.845 Base-Backbone interact. energy: 0.107 local terms energy: -119.507616 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -516.857483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.857483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.158381 (E_RNA) where: Base-Base interactions energy: -350.506 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.041 local terms energy: -166.611223 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -42.390 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: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -480.222165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.222165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.267676 (E_RNA) where: Base-Base interactions energy: -325.281 where: short stacking energy: -150.372 Base-Backbone interact. energy: -0.022 local terms energy: -154.964309 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -44.236 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: 223 Temperature: 1.000000 Total energy: -458.940018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.940018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.248905 (E_RNA) where: Base-Base interactions energy: -317.509 where: short stacking energy: -138.548 Base-Backbone interact. energy: -0.328 local terms energy: -141.411585 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -461.075834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.075834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.303080 (E_RNA) where: Base-Base interactions energy: -299.694 where: short stacking energy: -144.143 Base-Backbone interact. energy: -0.413 local terms energy: -161.195503 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -45.768 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: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -425.130925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.130925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.699912 (E_RNA) where: Base-Base interactions energy: -291.875 where: short stacking energy: -137.616 Base-Backbone interact. energy: -0.041 local terms energy: -133.783594 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -34.489 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: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -438.791577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.791577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.966232 (E_RNA) where: Base-Base interactions energy: -304.157 where: short stacking energy: -131.487 Base-Backbone interact. energy: -0.203 local terms energy: -134.606197 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -35.709 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: 223 Temperature: 1.200000 Total energy: -417.839581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.839581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.532134 (E_RNA) where: Base-Base interactions energy: -286.415 where: short stacking energy: -128.484 Base-Backbone interact. energy: -1.111 local terms energy: -131.005663 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -413.061983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.061983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.315971 (E_RNA) where: Base-Base interactions energy: -294.663 where: short stacking energy: -112.826 Base-Backbone interact. energy: 1.191 local terms energy: -119.843961 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -407.423480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.423480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.741904 (E_RNA) where: Base-Base interactions energy: -280.112 where: short stacking energy: -127.095 Base-Backbone interact. energy: -0.155 local terms energy: -127.474167 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -33.539 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: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -392.664973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.664973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.808052 (E_RNA) where: Base-Base interactions energy: -279.663 where: short stacking energy: -127.143 Base-Backbone interact. energy: -0.709 local terms energy: -112.435446 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -30.703 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: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -502.284545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.284545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.569579 (E_RNA) where: Base-Base interactions energy: -342.719 where: short stacking energy: -150.579 Base-Backbone interact. energy: -0.319 local terms energy: -159.531793 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -42.932 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: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -488.688194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.688194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.117146 (E_RNA) where: Base-Base interactions energy: -332.340 where: short stacking energy: -137.990 Base-Backbone interact. energy: -1.033 local terms energy: -155.743922 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -494.426094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.426094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.787145 (E_RNA) where: Base-Base interactions energy: -331.148 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.171 local terms energy: -163.468584 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -42.088 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: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -453.135322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.135322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.588408 (E_RNA) where: Base-Base interactions energy: -307.215 where: short stacking energy: -141.121 Base-Backbone interact. energy: -0.078 local terms energy: -146.295036 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -446.123551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.123551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.227175 (E_RNA) where: Base-Base interactions energy: -296.411 where: short stacking energy: -137.214 Base-Backbone interact. energy: -0.535 local terms energy: -149.281718 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -34.989 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: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -440.187273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.187273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.601493 (E_RNA) where: Base-Base interactions energy: -296.768 where: short stacking energy: -128.968 Base-Backbone interact. energy: -0.114 local terms energy: -143.720069 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -416.797565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.797565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.426599 (E_RNA) where: Base-Base interactions energy: -289.218 where: short stacking energy: -123.082 Base-Backbone interact. energy: 0.027 local terms energy: -128.235454 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -403.283331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.283331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.460258 (E_RNA) where: Base-Base interactions energy: -284.398 where: short stacking energy: -129.360 Base-Backbone interact. energy: -0.239 local terms energy: -118.822973 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -40.631 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: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -406.250266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.250266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.713049 (E_RNA) where: Base-Base interactions energy: -278.888 where: short stacking energy: -124.525 Base-Backbone interact. energy: -0.868 local terms energy: -126.956619 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -37.738 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: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -389.017084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.017084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.375824 (E_RNA) where: Base-Base interactions energy: -265.599 where: short stacking energy: -110.987 Base-Backbone interact. energy: 0.255 local terms energy: -124.031983 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -26.926 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: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -529.998775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.998775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.145977 (E_RNA) where: Base-Base interactions energy: -354.151 where: short stacking energy: -148.303 Base-Backbone interact. energy: -0.035 local terms energy: -175.960529 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -485.302045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.302045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.464443 (E_RNA) where: Base-Base interactions energy: -332.544 where: short stacking energy: -141.699 Base-Backbone interact. energy: -0.142 local terms energy: -152.778995 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -34.074 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: 225 Temperature: 1.000000 Total energy: -471.454649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.454649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.495795 (E_RNA) where: Base-Base interactions energy: -321.001 where: short stacking energy: -142.169 Base-Backbone interact. energy: -1.163 local terms energy: -149.331917 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -449.854638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.854638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.014692 (E_RNA) where: Base-Base interactions energy: -305.718 where: short stacking energy: -140.470 Base-Backbone interact. energy: -0.360 local terms energy: -143.937304 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -37.720 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: 225 Temperature: 1.100000 Total energy: -447.494688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.494688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.875366 (E_RNA) where: Base-Base interactions energy: -300.898 where: short stacking energy: -134.797 Base-Backbone interact. energy: -0.394 local terms energy: -146.583513 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -36.858 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: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -431.170941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.170941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.266046 (E_RNA) where: Base-Base interactions energy: -293.211 where: short stacking energy: -131.454 Base-Backbone interact. energy: 0.662 local terms energy: -138.717591 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -38.469 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: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -419.259160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.259160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.606534 (E_RNA) where: Base-Base interactions energy: -289.306 where: short stacking energy: -117.564 Base-Backbone interact. energy: -0.240 local terms energy: -130.060258 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -33.318 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: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -398.653513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.653513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.021297 (E_RNA) where: Base-Base interactions energy: -282.139 where: short stacking energy: -108.974 Base-Backbone interact. energy: -1.065 local terms energy: -115.817322 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -399.036925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.036925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.530831 (E_RNA) where: Base-Base interactions energy: -261.636 where: short stacking energy: -112.528 Base-Backbone interact. energy: 2.996 local terms energy: -140.890892 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -32.187 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -32.748 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: 225 Temperature: 1.350000 Total energy: -383.332497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.332497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.810375 (E_RNA) where: Base-Base interactions energy: -251.388 where: short stacking energy: -91.569 Base-Backbone interact. energy: -0.563 local terms energy: -131.859487 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -522.802897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.802897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.993373 (E_RNA) where: Base-Base interactions energy: -356.796 where: short stacking energy: -150.742 Base-Backbone interact. energy: -1.664 local terms energy: -164.533326 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -476.948030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.948030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.001848 (E_RNA) where: Base-Base interactions energy: -341.811 where: short stacking energy: -137.562 Base-Backbone interact. energy: -0.149 local terms energy: -135.042022 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -32.254 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: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -457.971205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.971205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.284429 (E_RNA) where: Base-Base interactions energy: -297.710 where: short stacking energy: -128.243 Base-Backbone interact. energy: -0.160 local terms energy: -160.413974 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -37.132 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: 226 Temperature: 1.050000 Total energy: -448.955878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.955878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.217648 (E_RNA) where: Base-Base interactions energy: -306.787 where: short stacking energy: -132.979 Base-Backbone interact. energy: -0.981 local terms energy: -141.449692 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -35.481 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: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -438.398347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.398347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.890096 (E_RNA) where: Base-Base interactions energy: -299.615 where: short stacking energy: -121.993 Base-Backbone interact. energy: -0.223 local terms energy: -139.052349 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -34.619 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: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -425.419346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.419346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.137752 (E_RNA) where: Base-Base interactions energy: -283.725 where: short stacking energy: -119.951 Base-Backbone interact. energy: -0.728 local terms energy: -141.684350 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -432.666656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.666656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.844428 (E_RNA) where: Base-Base interactions energy: -292.754 where: short stacking energy: -124.407 Base-Backbone interact. energy: -1.415 local terms energy: -138.674976 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -30.227 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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -407.347117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.347117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.493180 (E_RNA) where: Base-Base interactions energy: -277.905 where: short stacking energy: -117.424 Base-Backbone interact. energy: 3.072 local terms energy: -132.660219 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -30.935 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: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -418.596750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.596750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.576294 (E_RNA) where: Base-Base interactions energy: -283.448 where: short stacking energy: -125.005 Base-Backbone interact. energy: -0.280 local terms energy: -135.848175 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -37.322 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: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -400.414405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.414405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.366110 (E_RNA) where: Base-Base interactions energy: -269.736 where: short stacking energy: -112.943 Base-Backbone interact. energy: -0.209 local terms energy: -131.421727 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -29.146 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: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -505.636905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.636905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.861997 (E_RNA) where: Base-Base interactions energy: -355.418 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.380 local terms energy: -150.063442 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -37.575 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: 227 Temperature: 0.950000 Total energy: -476.932028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.932028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.006081 (E_RNA) where: Base-Base interactions energy: -314.215 where: short stacking energy: -141.346 Base-Backbone interact. energy: -0.292 local terms energy: -162.499643 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -38.772 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: 227 Temperature: 1.000000 Total energy: -460.184476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.184476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.421669 (E_RNA) where: Base-Base interactions energy: -304.817 where: short stacking energy: -132.877 Base-Backbone interact. energy: -0.241 local terms energy: -155.363712 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -454.187311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.187311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.329739 (E_RNA) where: Base-Base interactions energy: -312.294 where: short stacking energy: -129.114 Base-Backbone interact. energy: -0.372 local terms energy: -141.664435 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -36.657 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: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -439.125666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.125666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.510095 (E_RNA) where: Base-Base interactions energy: -302.895 where: short stacking energy: -134.464 Base-Backbone interact. energy: -0.816 local terms energy: -135.798848 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -435.542975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.542975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.713990 (E_RNA) where: Base-Base interactions energy: -297.585 where: short stacking energy: -131.884 Base-Backbone interact. energy: -0.324 local terms energy: -137.804149 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -437.281989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.281989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.561416 (E_RNA) where: Base-Base interactions energy: -292.659 where: short stacking energy: -128.725 Base-Backbone interact. energy: -0.291 local terms energy: -144.612031 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -36.233 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: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -411.747805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.747805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.011696 (E_RNA) where: Base-Base interactions energy: -280.063 where: short stacking energy: -117.894 Base-Backbone interact. energy: -1.795 local terms energy: -130.154279 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -28.468 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: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -390.659313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.659313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.769626 (E_RNA) where: Base-Base interactions energy: -274.126 where: short stacking energy: -118.756 Base-Backbone interact. energy: -0.715 local terms energy: -115.928299 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -30.683 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: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -391.026435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.026435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.131259 (E_RNA) where: Base-Base interactions energy: -271.680 where: short stacking energy: -109.245 Base-Backbone interact. energy: -0.089 local terms energy: -119.361756 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -30.615 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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -488.075905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.075905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.528392 (E_RNA) where: Base-Base interactions energy: -327.560 where: short stacking energy: -147.717 Base-Backbone interact. energy: -0.005 local terms energy: -160.963540 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -494.640207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.640207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.952786 (E_RNA) where: Base-Base interactions energy: -351.244 where: short stacking energy: -149.345 Base-Backbone interact. energy: 0.351 local terms energy: -144.059605 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -465.086492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.086492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.547145 (E_RNA) where: Base-Base interactions energy: -305.203 where: short stacking energy: -147.689 Base-Backbone interact. energy: -0.162 local terms energy: -160.181960 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -42.580 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: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -452.874197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.874197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.999040 (E_RNA) where: Base-Base interactions energy: -302.675 where: short stacking energy: -132.488 Base-Backbone interact. energy: -0.140 local terms energy: -150.184005 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -434.232113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.232113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.721534 (E_RNA) where: Base-Base interactions energy: -304.013 where: short stacking energy: -140.308 Base-Backbone interact. energy: -0.028 local terms energy: -130.680799 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -431.720829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.720829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.228751 (E_RNA) where: Base-Base interactions energy: -284.692 where: short stacking energy: -130.912 Base-Backbone interact. energy: -0.105 local terms energy: -147.431644 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -34.033 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: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -415.894928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.894928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.321280 (E_RNA) where: Base-Base interactions energy: -298.300 where: short stacking energy: -118.781 Base-Backbone interact. energy: -0.491 local terms energy: -117.529804 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -29.046 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: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -415.490916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.490916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.691500 (E_RNA) where: Base-Base interactions energy: -285.713 where: short stacking energy: -120.250 Base-Backbone interact. energy: 1.020 local terms energy: -130.998242 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -31.100 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: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -389.059409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.059409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.817705 (E_RNA) where: Base-Base interactions energy: -266.386 where: short stacking energy: -108.919 Base-Backbone interact. energy: -0.143 local terms energy: -126.288618 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -388.019740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.019740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.863361 (E_RNA) where: Base-Base interactions energy: -271.868 where: short stacking energy: -110.671 Base-Backbone interact. energy: -0.705 local terms energy: -116.290510 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -27.156 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: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -493.576191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.576191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.942146 (E_RNA) where: Base-Base interactions energy: -330.775 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.021 local terms energy: -163.145955 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -37.384 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -43.142 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: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -498.879882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.879882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.928400 (E_RNA) where: Base-Base interactions energy: -342.311 where: short stacking energy: -150.835 Base-Backbone interact. energy: -0.035 local terms energy: -156.582473 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -38.921 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: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -459.860394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.860394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.100546 (E_RNA) where: Base-Base interactions energy: -316.081 where: short stacking energy: -143.315 Base-Backbone interact. energy: 0.811 local terms energy: -144.829960 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -41.083 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: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -449.935997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.935997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.107113 (E_RNA) where: Base-Base interactions energy: -321.595 where: short stacking energy: -133.239 Base-Backbone interact. energy: -0.332 local terms energy: -128.179931 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -33.981 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: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -441.297578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.297578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.348995 (E_RNA) where: Base-Base interactions energy: -299.942 where: short stacking energy: -132.753 Base-Backbone interact. energy: -0.310 local terms energy: -141.096763 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -445.932427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.932427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.046544 (E_RNA) where: Base-Base interactions energy: -296.685 where: short stacking energy: -124.587 Base-Backbone interact. energy: -0.060 local terms energy: -149.300966 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -37.875 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: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -423.816980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.816980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.319937 (E_RNA) where: Base-Base interactions energy: -288.153 where: short stacking energy: -127.585 Base-Backbone interact. energy: -0.927 local terms energy: -135.240152 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -402.722301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.722301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.414462 (E_RNA) where: Base-Base interactions energy: -267.328 where: short stacking energy: -114.493 Base-Backbone interact. energy: -0.219 local terms energy: -138.867548 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -402.442235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.442235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.716508 (E_RNA) where: Base-Base interactions energy: -272.619 where: short stacking energy: -109.039 Base-Backbone interact. energy: 1.167 local terms energy: -131.263694 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -26.886 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -383.042682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.042682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.359836 (E_RNA) where: Base-Base interactions energy: -263.622 where: short stacking energy: -99.706 Base-Backbone interact. energy: -0.351 local terms energy: -119.387071 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -490.676039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.676039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.017438 (E_RNA) where: Base-Base interactions energy: -327.695 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.672 local terms energy: -162.650557 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -42.234 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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -479.641232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.641232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.662917 (E_RNA) where: Base-Base interactions energy: -319.236 where: short stacking energy: -149.581 Base-Backbone interact. energy: 0.540 local terms energy: -160.966457 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -41.060 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: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -473.107187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.107187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.840332 (E_RNA) where: Base-Base interactions energy: -331.100 where: short stacking energy: -149.007 Base-Backbone interact. energy: -0.370 local terms energy: -142.370136 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -446.738937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.738937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.368476 (E_RNA) where: Base-Base interactions energy: -301.172 where: short stacking energy: -130.483 Base-Backbone interact. energy: -0.086 local terms energy: -146.109994 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -433.848617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.848617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.001053 (E_RNA) where: Base-Base interactions energy: -288.402 where: short stacking energy: -124.640 Base-Backbone interact. energy: -0.097 local terms energy: -145.502351 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -413.737106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.737106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.037815 (E_RNA) where: Base-Base interactions energy: -289.580 where: short stacking energy: -123.800 Base-Backbone interact. energy: -0.108 local terms energy: -124.350350 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -27.683 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: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -420.335058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.335058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.419450 (E_RNA) where: Base-Base interactions energy: -277.393 where: short stacking energy: -116.922 Base-Backbone interact. energy: 0.079 local terms energy: -146.105373 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -416.659354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.659354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.284521 (E_RNA) where: Base-Base interactions energy: -279.750 where: short stacking energy: -116.044 Base-Backbone interact. energy: -0.591 local terms energy: -136.943830 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -30.731 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -395.499338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.499338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.224183 (E_RNA) where: Base-Base interactions energy: -272.532 where: short stacking energy: -126.005 Base-Backbone interact. energy: -1.104 local terms energy: -122.588293 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -396.209246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.209246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.390885 (E_RNA) where: Base-Base interactions energy: -261.707 where: short stacking energy: -108.906 Base-Backbone interact. energy: -0.005 local terms energy: -134.679399 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -491.236421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.236421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.335597 (E_RNA) where: Base-Base interactions energy: -335.863 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.171 local terms energy: -155.302111 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -43.230 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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -480.130594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.130594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.165989 (E_RNA) where: Base-Base interactions energy: -325.487 where: short stacking energy: -149.331 Base-Backbone interact. energy: -0.378 local terms energy: -154.300559 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -43.510 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: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -470.960921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.960921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.379905 (E_RNA) where: Base-Base interactions energy: -320.104 where: short stacking energy: -145.098 Base-Backbone interact. energy: -0.625 local terms energy: -150.651471 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -40.334 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: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -454.875073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.875073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.267839 (E_RNA) where: Base-Base interactions energy: -299.727 where: short stacking energy: -129.110 Base-Backbone interact. energy: -0.185 local terms energy: -155.355908 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -41.410 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: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -434.287899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.287899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.195576 (E_RNA) where: Base-Base interactions energy: -296.374 where: short stacking energy: -138.391 Base-Backbone interact. energy: 4.388 local terms energy: -143.209802 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -438.793077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.793077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.875258 (E_RNA) where: Base-Base interactions energy: -299.923 where: short stacking energy: -131.063 Base-Backbone interact. energy: -0.080 local terms energy: -138.872274 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -34.107 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: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -427.321637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.321637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.438039 (E_RNA) where: Base-Base interactions energy: -279.452 where: short stacking energy: -119.388 Base-Backbone interact. energy: -0.561 local terms energy: -147.424733 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -31.830 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: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -388.056117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.056117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.133047 (E_RNA) where: Base-Base interactions energy: -265.117 where: short stacking energy: -110.957 Base-Backbone interact. energy: 1.243 local terms energy: -124.259652 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -26.584 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: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -395.789516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.789516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.411704 (E_RNA) where: Base-Base interactions energy: -268.032 where: short stacking energy: -115.099 Base-Backbone interact. energy: -0.203 local terms energy: -130.176033 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -30.123 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -391.511534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.511534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.056503 (E_RNA) where: Base-Base interactions energy: -273.196 where: short stacking energy: -108.411 Base-Backbone interact. energy: -0.260 local terms energy: -118.600446 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -30.566 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: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -486.258948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.258948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.764840 (E_RNA) where: Base-Base interactions energy: -322.916 where: short stacking energy: -146.163 Base-Backbone interact. energy: -0.925 local terms energy: -162.923978 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -477.361037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.361037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.941322 (E_RNA) where: Base-Base interactions energy: -317.491 where: short stacking energy: -139.814 Base-Backbone interact. energy: 0.329 local terms energy: -160.779412 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -37.588 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: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -456.412684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.412684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.901189 (E_RNA) where: Base-Base interactions energy: -314.361 where: short stacking energy: -142.285 Base-Backbone interact. energy: -0.277 local terms energy: -142.263419 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -459.134973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.134973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.622455 (E_RNA) where: Base-Base interactions energy: -311.353 where: short stacking energy: -138.492 Base-Backbone interact. energy: -0.472 local terms energy: -147.797598 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -41.593 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: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -443.191520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.191520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.333435 (E_RNA) where: Base-Base interactions energy: -296.772 where: short stacking energy: -138.202 Base-Backbone interact. energy: 1.157 local terms energy: -147.718477 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -38.930 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: 232 Temperature: 1.150000 Total energy: -435.317086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.317086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.445318 (E_RNA) where: Base-Base interactions energy: -299.139 where: short stacking energy: -133.277 Base-Backbone interact. energy: -0.452 local terms energy: -135.853937 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -33.464 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: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -409.057828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.057828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.133327 (E_RNA) where: Base-Base interactions energy: -271.769 where: short stacking energy: -108.875 Base-Backbone interact. energy: -1.124 local terms energy: -136.240192 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -29.474 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: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -400.923080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.923080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.505370 (E_RNA) where: Base-Base interactions energy: -272.507 where: short stacking energy: -105.883 Base-Backbone interact. energy: -0.634 local terms energy: -131.364769 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -406.297464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.297464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.122716 (E_RNA) where: Base-Base interactions energy: -287.908 where: short stacking energy: -124.438 Base-Backbone interact. energy: 0.516 local terms energy: -121.730535 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -387.472624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.472624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.860628 (E_RNA) where: Base-Base interactions energy: -264.526 where: short stacking energy: -115.295 Base-Backbone interact. energy: -0.362 local terms energy: -122.972064 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -27.579 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -519.366591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.366591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.673120 (E_RNA) where: Base-Base interactions energy: -350.770 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.553 local terms energy: -168.349703 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -43.439 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -479.368111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.368111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.763818 (E_RNA) where: Base-Base interactions energy: -325.099 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.093 local terms energy: -154.571158 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -40.185 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: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -483.865394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.865394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.264212 (E_RNA) where: Base-Base interactions energy: -316.413 where: short stacking energy: -152.340 Base-Backbone interact. energy: -0.163 local terms energy: -167.687986 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -449.085016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.085016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.898123 (E_RNA) where: Base-Base interactions energy: -288.680 where: short stacking energy: -121.779 Base-Backbone interact. energy: -1.556 local terms energy: -159.662814 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -451.781082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.781082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.398850 (E_RNA) where: Base-Base interactions energy: -309.235 where: short stacking energy: -141.267 Base-Backbone interact. energy: 1.017 local terms energy: -144.180393 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -38.785 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: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -424.446701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.446701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.815175 (E_RNA) where: Base-Base interactions energy: -288.348 where: short stacking energy: -120.027 Base-Backbone interact. energy: -0.227 local terms energy: -136.239973 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -429.781167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.781167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.958169 (E_RNA) where: Base-Base interactions energy: -299.252 where: short stacking energy: -110.137 Base-Backbone interact. energy: -0.853 local terms energy: -129.853224 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -29.159 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: 233 Temperature: 1.250000 Total energy: -410.597228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.597228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.024824 (E_RNA) where: Base-Base interactions energy: -281.056 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.252 local terms energy: -129.716861 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -385.327420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.327420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.287334 (E_RNA) where: Base-Base interactions energy: -267.278 where: short stacking energy: -113.281 Base-Backbone interact. energy: 0.622 local terms energy: -123.630931 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -390.897923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.897923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.380267 (E_RNA) where: Base-Base interactions energy: -266.309 where: short stacking energy: -119.334 Base-Backbone interact. energy: -0.467 local terms energy: -124.604896 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -32.975 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: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -497.055284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.055284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.297683 (E_RNA) where: Base-Base interactions energy: -340.691 where: short stacking energy: -143.830 Base-Backbone interact. energy: -1.221 local terms energy: -155.385771 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -499.716595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.716595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.137275 (E_RNA) where: Base-Base interactions energy: -337.819 where: short stacking energy: -150.604 Base-Backbone interact. energy: -0.906 local terms energy: -161.412636 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -40.818 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -472.290689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.290689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.663827 (E_RNA) where: Base-Base interactions energy: -318.942 where: short stacking energy: -146.974 Base-Backbone interact. energy: -0.503 local terms energy: -153.218831 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -39.963 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: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -461.672845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.672845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.016067 (E_RNA) where: Base-Base interactions energy: -307.521 where: short stacking energy: -135.843 Base-Backbone interact. energy: -0.141 local terms energy: -154.353714 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -38.621 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: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -448.748754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.748754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.138530 (E_RNA) where: Base-Base interactions energy: -315.821 where: short stacking energy: -139.347 Base-Backbone interact. energy: -0.202 local terms energy: -133.115410 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -440.586186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.586186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.382577 (E_RNA) where: Base-Base interactions energy: -295.445 where: short stacking energy: -138.137 Base-Backbone interact. energy: -0.398 local terms energy: -145.539599 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -422.106085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.106085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.269696 (E_RNA) where: Base-Base interactions energy: -292.341 where: short stacking energy: -130.116 Base-Backbone interact. energy: -0.062 local terms energy: -129.866019 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -34.014 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: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -414.545441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.545441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.952392 (E_RNA) where: Base-Base interactions energy: -294.067 where: short stacking energy: -115.628 Base-Backbone interact. energy: 1.563 local terms energy: -122.448043 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -27.434 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: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -388.237114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.237114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.429390 (E_RNA) where: Base-Base interactions energy: -261.939 where: short stacking energy: -112.535 Base-Backbone interact. energy: -1.538 local terms energy: -128.952692 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -395.995935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.995935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.341033 (E_RNA) where: Base-Base interactions energy: -274.729 where: short stacking energy: -123.843 Base-Backbone interact. energy: -0.028 local terms energy: -121.583710 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -36.640 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: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -491.543457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.543457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.787105 (E_RNA) where: Base-Base interactions energy: -330.496 where: short stacking energy: -153.785 Base-Backbone interact. energy: -1.083 local terms energy: -160.208077 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -483.617937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.617937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.754711 (E_RNA) where: Base-Base interactions energy: -330.998 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.044 local terms energy: -152.712870 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -41.063 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: 235 Temperature: 1.000000 Total energy: -477.108675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.108675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.282056 (E_RNA) where: Base-Base interactions energy: -334.040 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.265 local terms energy: -142.977249 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -455.306627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.306627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.888830 (E_RNA) where: Base-Base interactions energy: -309.255 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.065 local terms energy: -146.569599 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -445.644377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.644377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.820338 (E_RNA) where: Base-Base interactions energy: -302.930 where: short stacking energy: -122.629 Base-Backbone interact. energy: -0.176 local terms energy: -142.713888 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -440.215358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.215358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.561324 (E_RNA) where: Base-Base interactions energy: -299.201 where: short stacking energy: -124.733 Base-Backbone interact. energy: -0.306 local terms energy: -141.054059 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -421.972381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.972381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.154238 (E_RNA) where: Base-Base interactions energy: -283.098 where: short stacking energy: -129.575 Base-Backbone interact. energy: -0.075 local terms energy: -138.980888 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -34.285 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: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -399.113227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.113227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.281104 (E_RNA) where: Base-Base interactions energy: -285.271 where: short stacking energy: -121.366 Base-Backbone interact. energy: -0.150 local terms energy: -113.859746 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -408.353954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.353954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.781636 (E_RNA) where: Base-Base interactions energy: -276.382 where: short stacking energy: -109.334 Base-Backbone interact. energy: -0.143 local terms energy: -132.256171 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -390.967441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.967441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.336763 (E_RNA) where: Base-Base interactions energy: -267.249 where: short stacking energy: -107.749 Base-Backbone interact. energy: -0.175 local terms energy: -123.913310 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -27.035 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: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -498.365066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.365066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.778622 (E_RNA) where: Base-Base interactions energy: -342.973 where: short stacking energy: -149.228 Base-Backbone interact. energy: 0.225 local terms energy: -156.030183 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -40.769 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: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -481.887493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.887493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.907854 (E_RNA) where: Base-Base interactions energy: -322.156 where: short stacking energy: -144.956 Base-Backbone interact. energy: -0.904 local terms energy: -158.848205 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -45.491 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: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -492.151239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.151239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.196368 (E_RNA) where: Base-Base interactions energy: -347.382 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.142 local terms energy: -144.672431 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -37.857 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: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -465.081723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.081723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.654808 (E_RNA) where: Base-Base interactions energy: -314.007 where: short stacking energy: -143.423 Base-Backbone interact. energy: -0.425 local terms energy: -151.222306 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -459.270269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.270269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.490119 (E_RNA) where: Base-Base interactions energy: -308.907 where: short stacking energy: -143.247 Base-Backbone interact. energy: -0.089 local terms energy: -150.493365 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -35.741 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: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -420.395219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.395219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.964963 (E_RNA) where: Base-Base interactions energy: -295.340 where: short stacking energy: -128.719 Base-Backbone interact. energy: -0.513 local terms energy: -125.111475 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -424.015540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.015540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.146869 (E_RNA) where: Base-Base interactions energy: -292.852 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.019 local terms energy: -131.275693 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -408.422943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.422943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.683357 (E_RNA) where: Base-Base interactions energy: -279.994 where: short stacking energy: -116.299 Base-Backbone interact. energy: -0.589 local terms energy: -128.100621 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -34.102 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: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -405.105877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.105877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.305209 (E_RNA) where: Base-Base interactions energy: -269.060 where: short stacking energy: -118.168 Base-Backbone interact. energy: -0.699 local terms energy: -135.546278 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -377.201787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.201787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.870727 (E_RNA) where: Base-Base interactions energy: -248.938 where: short stacking energy: -98.459 Base-Backbone interact. energy: -0.166 local terms energy: -129.766363 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 1.669 (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: 237 Temperature: 0.900000 Total energy: -485.396574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.396574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.526823 (E_RNA) where: Base-Base interactions energy: -329.378 where: short stacking energy: -154.272 Base-Backbone interact. energy: -0.534 local terms energy: -155.614490 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -43.396 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: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -491.209407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.209407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.347204 (E_RNA) where: Base-Base interactions energy: -340.057 where: short stacking energy: -146.694 Base-Backbone interact. energy: -0.460 local terms energy: -150.830042 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -41.249 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: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -498.224564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.224564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.553775 (E_RNA) where: Base-Base interactions energy: -348.591 where: short stacking energy: -147.789 Base-Backbone interact. energy: 0.017 local terms energy: -149.979659 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -447.920763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.920763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.165453 (E_RNA) where: Base-Base interactions energy: -314.813 where: short stacking energy: -131.909 Base-Backbone interact. energy: -0.080 local terms energy: -133.272927 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -37.473 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -450.325219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.325219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.372777 (E_RNA) where: Base-Base interactions energy: -310.354 where: short stacking energy: -134.718 Base-Backbone interact. energy: -0.634 local terms energy: -139.384011 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -38.706 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: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -451.795089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.795089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.888793 (E_RNA) where: Base-Base interactions energy: -309.253 where: short stacking energy: -138.406 Base-Backbone interact. energy: 1.022 local terms energy: -143.657751 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -39.749 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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -411.789017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.789017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.282424 (E_RNA) where: Base-Base interactions energy: -278.806 where: short stacking energy: -117.919 Base-Backbone interact. energy: -0.588 local terms energy: -132.888191 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -421.001716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.001716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.078341 (E_RNA) where: Base-Base interactions energy: -290.436 where: short stacking energy: -131.660 Base-Backbone interact. energy: -0.363 local terms energy: -130.280084 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -29.865 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: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -404.198161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.198161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.959812 (E_RNA) where: Base-Base interactions energy: -284.971 where: short stacking energy: -115.010 Base-Backbone interact. energy: -0.043 local terms energy: -119.944889 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -28.542 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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -383.214465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.214465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.763140 (E_RNA) where: Base-Base interactions energy: -261.892 where: short stacking energy: -104.720 Base-Backbone interact. energy: -0.992 local terms energy: -120.879096 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -28.660 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: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -480.190958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.190958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.343260 (E_RNA) where: Base-Base interactions energy: -321.315 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.024 local terms energy: -159.005027 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -44.406 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: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -481.607533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.607533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.827658 (E_RNA) where: Base-Base interactions energy: -329.053 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.420 local terms energy: -152.354461 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -42.708 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: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -500.617624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.617624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.771811 (E_RNA) where: Base-Base interactions energy: -352.541 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.113 local terms energy: -148.118045 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -39.275 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -459.388192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.388192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.669237 (E_RNA) where: Base-Base interactions energy: -314.443 where: short stacking energy: -145.188 Base-Backbone interact. energy: 0.822 local terms energy: -146.048630 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -458.738688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.738688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.507175 (E_RNA) where: Base-Base interactions energy: -305.310 where: short stacking energy: -138.852 Base-Backbone interact. energy: 0.021 local terms energy: -154.219051 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -434.068486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.068486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.689263 (E_RNA) where: Base-Base interactions energy: -291.726 where: short stacking energy: -130.710 Base-Backbone interact. energy: -0.016 local terms energy: -142.946921 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -39.735 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: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -427.137105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.137105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.380380 (E_RNA) where: Base-Base interactions energy: -296.669 where: short stacking energy: -138.191 Base-Backbone interact. energy: -0.284 local terms energy: -130.426960 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -38.668 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: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -396.618187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.618187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.353638 (E_RNA) where: Base-Base interactions energy: -285.435 where: short stacking energy: -110.738 Base-Backbone interact. energy: -0.577 local terms energy: -111.341164 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -407.227381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.227381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.812757 (E_RNA) where: Base-Base interactions energy: -283.268 where: short stacking energy: -112.984 Base-Backbone interact. energy: -0.449 local terms energy: -124.096455 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -388.982477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.982477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.101994 (E_RNA) where: Base-Base interactions energy: -274.627 where: short stacking energy: -114.702 Base-Backbone interact. energy: -0.604 local terms energy: -113.870589 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -32.165 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: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -487.591958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.591958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.975677 (E_RNA) where: Base-Base interactions energy: -328.736 where: short stacking energy: -155.163 Base-Backbone interact. energy: -1.196 local terms energy: -158.044060 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -490.220064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.220064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.489231 (E_RNA) where: Base-Base interactions energy: -332.852 where: short stacking energy: -147.972 Base-Backbone interact. energy: -0.702 local terms energy: -156.935710 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -42.111 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: 239 Temperature: 1.000000 Total energy: -470.044314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.044314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.293828 (E_RNA) where: Base-Base interactions energy: -325.390 where: short stacking energy: -142.018 Base-Backbone interact. energy: 0.282 local terms energy: -145.185241 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -452.957169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.957169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.210034 (E_RNA) where: Base-Base interactions energy: -310.326 where: short stacking energy: -120.822 Base-Backbone interact. energy: -1.332 local terms energy: -141.552337 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -36.020 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: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -425.200011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.200011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.579290 (E_RNA) where: Base-Base interactions energy: -294.568 where: short stacking energy: -122.982 Base-Backbone interact. energy: -0.142 local terms energy: -130.868428 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -425.597811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.597811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.778093 (E_RNA) where: Base-Base interactions energy: -287.512 where: short stacking energy: -129.296 Base-Backbone interact. energy: -0.441 local terms energy: -137.825534 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -443.608161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.608161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.796176 (E_RNA) where: Base-Base interactions energy: -307.793 where: short stacking energy: -125.615 Base-Backbone interact. energy: 0.150 local terms energy: -136.153029 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -33.994 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -406.967054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.967054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.458011 (E_RNA) where: Base-Base interactions energy: -271.656 where: short stacking energy: -121.474 Base-Backbone interact. energy: -0.237 local terms energy: -135.564462 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -402.867242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.867242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.714006 (E_RNA) where: Base-Base interactions energy: -270.841 where: short stacking energy: -117.117 Base-Backbone interact. energy: -0.109 local terms energy: -132.764721 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -30.653 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: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -380.007238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.007238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.468647 (E_RNA) where: Base-Base interactions energy: -268.382 where: short stacking energy: -108.255 Base-Backbone interact. energy: 0.427 local terms energy: -112.512882 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -28.711 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: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -503.365800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.365800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.406967 (E_RNA) where: Base-Base interactions energy: -340.988 where: short stacking energy: -148.003 Base-Backbone interact. energy: -0.122 local terms energy: -162.296392 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -34.573 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: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -466.005992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.005992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.738983 (E_RNA) where: Base-Base interactions energy: -311.558 where: short stacking energy: -147.357 Base-Backbone interact. energy: -0.077 local terms energy: -155.104455 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -469.359599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.359599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.761833 (E_RNA) where: Base-Base interactions energy: -313.856 where: short stacking energy: -137.132 Base-Backbone interact. energy: -0.060 local terms energy: -155.845806 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -457.798304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.798304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.246834 (E_RNA) where: Base-Base interactions energy: -307.171 where: short stacking energy: -144.692 Base-Backbone interact. energy: -0.326 local terms energy: -150.750105 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -451.689602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.689602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.855410 (E_RNA) where: Base-Base interactions energy: -306.327 where: short stacking energy: -138.251 Base-Backbone interact. energy: -1.135 local terms energy: -144.392924 where: bonds (distance) C4'-P energy: -32.832 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -36.186 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: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -435.958099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.958099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.114186 (E_RNA) where: Base-Base interactions energy: -303.832 where: short stacking energy: -127.630 Base-Backbone interact. energy: -0.420 local terms energy: -131.861884 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -428.875903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.875903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.990237 (E_RNA) where: Base-Base interactions energy: -280.492 where: short stacking energy: -115.991 Base-Backbone interact. energy: -0.194 local terms energy: -148.303526 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -401.664985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.664985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.128042 (E_RNA) where: Base-Base interactions energy: -277.178 where: short stacking energy: -110.480 Base-Backbone interact. energy: -0.197 local terms energy: -124.752380 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -395.441030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.441030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.538779 (E_RNA) where: Base-Base interactions energy: -260.857 where: short stacking energy: -114.773 Base-Backbone interact. energy: -0.198 local terms energy: -135.483887 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -28.563 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: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -382.919683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.919683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.267720 (E_RNA) where: Base-Base interactions energy: -264.313 where: short stacking energy: -121.995 Base-Backbone interact. energy: 0.301 local terms energy: -120.256420 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -514.321482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.321482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.672642 (E_RNA) where: Base-Base interactions energy: -351.273 where: short stacking energy: -161.898 Base-Backbone interact. energy: 0.223 local terms energy: -163.622479 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -506.421866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.421866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.111170 (E_RNA) where: Base-Base interactions energy: -350.195 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.165 local terms energy: -156.750902 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -42.414 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: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -468.189194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.189194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.653454 (E_RNA) where: Base-Base interactions energy: -307.555 where: short stacking energy: -138.291 Base-Backbone interact. energy: -1.071 local terms energy: -160.027949 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -452.309449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.309449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.433513 (E_RNA) where: Base-Base interactions energy: -314.466 where: short stacking energy: -125.477 Base-Backbone interact. energy: -0.379 local terms energy: -137.589082 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -441.270549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.270549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.880203 (E_RNA) where: Base-Base interactions energy: -304.184 where: short stacking energy: -137.833 Base-Backbone interact. energy: -0.088 local terms energy: -137.608837 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -39.217 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: 241 Temperature: 1.150000 Total energy: -447.725504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.725504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.812490 (E_RNA) where: Base-Base interactions energy: -300.083 where: short stacking energy: -137.577 Base-Backbone interact. energy: 0.108 local terms energy: -147.837408 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -422.703333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.703333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.007941 (E_RNA) where: Base-Base interactions energy: -295.118 where: short stacking energy: -127.037 Base-Backbone interact. energy: -0.273 local terms energy: -127.617259 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -30.882 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: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -417.932057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.932057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.375876 (E_RNA) where: Base-Base interactions energy: -288.336 where: short stacking energy: -122.261 Base-Backbone interact. energy: -0.115 local terms energy: -129.924837 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -33.549 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: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -416.457342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.457342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.518401 (E_RNA) where: Base-Base interactions energy: -281.016 where: short stacking energy: -126.540 Base-Backbone interact. energy: -0.415 local terms energy: -136.086982 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -35.236 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: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -379.944702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.944702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.222198 (E_RNA) where: Base-Base interactions energy: -263.379 where: short stacking energy: -104.894 Base-Backbone interact. energy: -1.221 local terms energy: -115.621701 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -517.133349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.133349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.414784 (E_RNA) where: Base-Base interactions energy: -352.117 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.470 local terms energy: -164.828106 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -43.540 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: 242 Temperature: 0.950000 Total energy: -511.160358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.160358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.209563 (E_RNA) where: Base-Base interactions energy: -344.984 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.671 local terms energy: -165.554575 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -44.051 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: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -459.629385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.629385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.674023 (E_RNA) where: Base-Base interactions energy: -302.005 where: short stacking energy: -133.445 Base-Backbone interact. energy: -0.028 local terms energy: -157.640811 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -40.174 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: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -442.943927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.943927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.261027 (E_RNA) where: Base-Base interactions energy: -299.284 where: short stacking energy: -125.453 Base-Backbone interact. energy: -0.149 local terms energy: -143.828107 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -34.557 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: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -450.294820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.294820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.452297 (E_RNA) where: Base-Base interactions energy: -309.804 where: short stacking energy: -135.747 Base-Backbone interact. energy: -0.082 local terms energy: -140.566157 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -37.043 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: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -438.494341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.494341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.599280 (E_RNA) where: Base-Base interactions energy: -310.146 where: short stacking energy: -140.939 Base-Backbone interact. energy: -0.398 local terms energy: -128.055292 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -40.294 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: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -421.283336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.283336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.434536 (E_RNA) where: Base-Base interactions energy: -280.336 where: short stacking energy: -129.911 Base-Backbone interact. energy: -0.744 local terms energy: -140.354429 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -413.338824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.338824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.656025 (E_RNA) where: Base-Base interactions energy: -283.963 where: short stacking energy: -123.110 Base-Backbone interact. energy: -0.285 local terms energy: -129.408597 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -381.739726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.739726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.015174 (E_RNA) where: Base-Base interactions energy: -248.459 where: short stacking energy: -98.332 Base-Backbone interact. energy: 1.804 local terms energy: -135.360696 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -22.821 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: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -389.833750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.833750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.006428 (E_RNA) where: Base-Base interactions energy: -271.962 where: short stacking energy: -113.747 Base-Backbone interact. energy: -0.990 local terms energy: -117.054407 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -25.317 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: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -513.147519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.147519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.379554 (E_RNA) where: Base-Base interactions energy: -351.072 where: short stacking energy: -149.716 Base-Backbone interact. energy: -0.235 local terms energy: -162.072355 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -509.463731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.463731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.962501 (E_RNA) where: Base-Base interactions energy: -348.054 where: short stacking energy: -150.482 Base-Backbone interact. energy: -0.073 local terms energy: -161.835091 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -489.859725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.859725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.940967 (E_RNA) where: Base-Base interactions energy: -338.198 where: short stacking energy: -149.232 Base-Backbone interact. energy: -1.058 local terms energy: -150.685685 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -41.389 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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -453.576072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.576072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.907705 (E_RNA) where: Base-Base interactions energy: -306.298 where: short stacking energy: -141.608 Base-Backbone interact. energy: -0.032 local terms energy: -147.578427 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -449.109277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.109277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.302827 (E_RNA) where: Base-Base interactions energy: -306.212 where: short stacking energy: -146.037 Base-Backbone interact. energy: -0.213 local terms energy: -142.877756 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -41.341 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: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -436.686437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.686437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.819850 (E_RNA) where: Base-Base interactions energy: -306.571 where: short stacking energy: -126.000 Base-Backbone interact. energy: -0.426 local terms energy: -129.823100 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -35.899 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: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -411.611016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.611016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.972011 (E_RNA) where: Base-Base interactions energy: -283.975 where: short stacking energy: -121.336 Base-Backbone interact. energy: -0.448 local terms energy: -127.548924 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -379.718967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.718967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.851787 (E_RNA) where: Base-Base interactions energy: -267.521 where: short stacking energy: -114.609 Base-Backbone interact. energy: -0.193 local terms energy: -117.137575 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 5.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -396.333660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.333660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.479479 (E_RNA) where: Base-Base interactions energy: -267.642 where: short stacking energy: -113.581 Base-Backbone interact. energy: 0.493 local terms energy: -129.330900 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -27.947 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: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -385.216311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.216311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.006547 (E_RNA) where: Base-Base interactions energy: -271.649 where: short stacking energy: -118.185 Base-Backbone interact. energy: -0.039 local terms energy: -114.319086 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -32.600 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: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -518.083332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.083332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.291102 (E_RNA) where: Base-Base interactions energy: -356.746 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.245 local terms energy: -161.299801 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -46.331 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: 244 Temperature: 0.950000 Total energy: -493.438958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.438958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.928009 (E_RNA) where: Base-Base interactions energy: -336.462 where: short stacking energy: -140.233 Base-Backbone interact. energy: -1.451 local terms energy: -156.014366 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -43.566 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: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -481.552907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.552907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.690137 (E_RNA) where: Base-Base interactions energy: -338.006 where: short stacking energy: -141.929 Base-Backbone interact. energy: -1.182 local terms energy: -142.502413 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -462.779809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.779809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.937427 (E_RNA) where: Base-Base interactions energy: -316.450 where: short stacking energy: -129.787 Base-Backbone interact. energy: 1.312 local terms energy: -147.799650 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -36.516 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: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -436.580549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.580549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.907092 (E_RNA) where: Base-Base interactions energy: -291.616 where: short stacking energy: -121.388 Base-Backbone interact. energy: -0.530 local terms energy: -144.761750 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -28.533 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: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -431.793390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.793390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.983526 (E_RNA) where: Base-Base interactions energy: -287.001 where: short stacking energy: -124.940 Base-Backbone interact. energy: -0.902 local terms energy: -144.080330 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -426.559324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.559324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.854287 (E_RNA) where: Base-Base interactions energy: -285.423 where: short stacking energy: -121.199 Base-Backbone interact. energy: 0.016 local terms energy: -141.447221 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -401.250599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.250599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.134424 (E_RNA) where: Base-Base interactions energy: -276.699 where: short stacking energy: -111.105 Base-Backbone interact. energy: -0.570 local terms energy: -126.866110 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -28.670 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -391.709924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.709924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.554385 (E_RNA) where: Base-Base interactions energy: -260.218 where: short stacking energy: -103.100 Base-Backbone interact. energy: -0.388 local terms energy: -131.948725 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -28.071 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: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -389.431043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.431043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.107712 (E_RNA) where: Base-Base interactions energy: -270.455 where: short stacking energy: -110.388 Base-Backbone interact. energy: -0.356 local terms energy: -119.296414 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -30.342 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: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -510.255042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.255042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.281889 (E_RNA) where: Base-Base interactions energy: -346.245 where: short stacking energy: -152.883 Base-Backbone interact. energy: -0.260 local terms energy: -163.777508 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -45.704 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: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -503.440654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.440654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.534019 (E_RNA) where: Base-Base interactions energy: -354.119 where: short stacking energy: -138.555 Base-Backbone interact. energy: -0.364 local terms energy: -149.051213 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -44.526 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: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -484.131954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.131954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.144844 (E_RNA) where: Base-Base interactions energy: -339.932 where: short stacking energy: -143.396 Base-Backbone interact. energy: -0.122 local terms energy: -144.090521 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -36.503 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: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -457.981614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.981614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.574783 (E_RNA) where: Base-Base interactions energy: -312.568 where: short stacking energy: -134.824 Base-Backbone interact. energy: 0.907 local terms energy: -146.914560 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -449.342216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.342216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.641792 (E_RNA) where: Base-Base interactions energy: -310.028 where: short stacking energy: -135.971 Base-Backbone interact. energy: -0.449 local terms energy: -139.164505 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -417.115021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.115021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.526085 (E_RNA) where: Base-Base interactions energy: -284.652 where: short stacking energy: -116.031 Base-Backbone interact. energy: -0.266 local terms energy: -132.608509 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -25.509 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: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -420.428572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.428572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.564500 (E_RNA) where: Base-Base interactions energy: -283.210 where: short stacking energy: -130.458 Base-Backbone interact. energy: -0.501 local terms energy: -136.853157 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -37.692 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: 245 Temperature: 1.250000 Total energy: -414.948528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.948528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.761986 (E_RNA) where: Base-Base interactions energy: -291.885 where: short stacking energy: -134.131 Base-Backbone interact. energy: -0.169 local terms energy: -123.707405 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -375.694515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.694515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.528065 (E_RNA) where: Base-Base interactions energy: -248.856 where: short stacking energy: -104.260 Base-Backbone interact. energy: -0.410 local terms energy: -128.262030 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -388.086513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.086513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.592411 (E_RNA) where: Base-Base interactions energy: -262.297 where: short stacking energy: -113.397 Base-Backbone interact. energy: -0.262 local terms energy: -126.033577 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -27.806 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -512.744208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.744208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.905728 (E_RNA) where: Base-Base interactions energy: -353.253 where: short stacking energy: -144.354 Base-Backbone interact. energy: -0.845 local terms energy: -158.807675 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -502.460398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.460398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.701821 (E_RNA) where: Base-Base interactions energy: -342.824 where: short stacking energy: -142.411 Base-Backbone interact. energy: -0.180 local terms energy: -159.697705 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -40.965 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: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -470.504215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.504215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.311347 (E_RNA) where: Base-Base interactions energy: -319.999 where: short stacking energy: -136.055 Base-Backbone interact. energy: 0.407 local terms energy: -151.719816 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -33.923 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: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -456.671194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.671194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.781343 (E_RNA) where: Base-Base interactions energy: -315.217 where: short stacking energy: -134.602 Base-Backbone interact. energy: -0.276 local terms energy: -141.288182 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -37.868 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: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -446.576922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.576922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.172477 (E_RNA) where: Base-Base interactions energy: -296.894 where: short stacking energy: -146.699 Base-Backbone interact. energy: 3.243 local terms energy: -153.520763 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -411.990586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.990586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.224204 (E_RNA) where: Base-Base interactions energy: -285.523 where: short stacking energy: -117.698 Base-Backbone interact. energy: -0.454 local terms energy: -126.247331 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -439.936287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.936287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.064211 (E_RNA) where: Base-Base interactions energy: -301.917 where: short stacking energy: -137.997 Base-Backbone interact. energy: -0.251 local terms energy: -137.895998 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -33.072 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: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -424.512280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.512280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.998726 (E_RNA) where: Base-Base interactions energy: -280.429 where: short stacking energy: -126.451 Base-Backbone interact. energy: -0.189 local terms energy: -144.380743 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -390.958248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.958248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.259768 (E_RNA) where: Base-Base interactions energy: -273.069 where: short stacking energy: -106.517 Base-Backbone interact. energy: -1.364 local terms energy: -116.826653 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -389.258999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.258999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.871909 (E_RNA) where: Base-Base interactions energy: -259.954 where: short stacking energy: -105.069 Base-Backbone interact. energy: -0.251 local terms energy: -129.667055 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -509.347097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.347097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.869719 (E_RNA) where: Base-Base interactions energy: -350.968 where: short stacking energy: -146.155 Base-Backbone interact. energy: -1.144 local terms energy: -157.757118 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -497.907059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.907059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.196266 (E_RNA) where: Base-Base interactions energy: -334.683 where: short stacking energy: -142.322 Base-Backbone interact. energy: 0.223 local terms energy: -163.736593 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -44.933 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: 247 Temperature: 1.000000 Total energy: -465.150797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.150797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.254968 (E_RNA) where: Base-Base interactions energy: -303.234 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.415 local terms energy: -161.605678 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -40.362 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: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -456.987961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.987961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.237974 (E_RNA) where: Base-Base interactions energy: -304.019 where: short stacking energy: -135.053 Base-Backbone interact. energy: 0.554 local terms energy: -153.773341 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -41.802 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: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -437.541474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.541474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.049493 (E_RNA) where: Base-Base interactions energy: -303.651 where: short stacking energy: -128.197 Base-Backbone interact. energy: -1.213 local terms energy: -133.185665 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -423.941124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.941124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.252399 (E_RNA) where: Base-Base interactions energy: -296.086 where: short stacking energy: -116.918 Base-Backbone interact. energy: -0.313 local terms energy: -127.853800 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -409.901875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.901875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.295080 (E_RNA) where: Base-Base interactions energy: -286.424 where: short stacking energy: -122.029 Base-Backbone interact. energy: 1.105 local terms energy: -124.976769 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -32.262 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: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -418.372483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.372483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.748228 (E_RNA) where: Base-Base interactions energy: -279.054 where: short stacking energy: -116.198 Base-Backbone interact. energy: -0.462 local terms energy: -139.232111 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -32.807 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: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -414.222608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.222608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.276725 (E_RNA) where: Base-Base interactions energy: -284.300 where: short stacking energy: -122.419 Base-Backbone interact. energy: -1.133 local terms energy: -128.842956 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -33.483 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: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -388.951974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.951974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.734429 (E_RNA) where: Base-Base interactions energy: -268.801 where: short stacking energy: -115.169 Base-Backbone interact. energy: -0.467 local terms energy: -120.466083 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -26.895 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: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -512.142374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.142374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.358735 (E_RNA) where: Base-Base interactions energy: -343.489 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.437 local terms energy: -168.432342 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -496.264127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.264127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.633688 (E_RNA) where: Base-Base interactions energy: -348.273 where: short stacking energy: -145.385 Base-Backbone interact. energy: -0.294 local terms energy: -148.066863 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -472.723931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.723931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.034889 (E_RNA) where: Base-Base interactions energy: -318.545 where: short stacking energy: -147.503 Base-Backbone interact. energy: -1.130 local terms energy: -153.359993 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -457.551959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.551959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.307687 (E_RNA) where: Base-Base interactions energy: -309.957 where: short stacking energy: -142.684 Base-Backbone interact. energy: -0.526 local terms energy: -147.824831 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -448.954709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.954709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.128163 (E_RNA) where: Base-Base interactions energy: -305.441 where: short stacking energy: -129.215 Base-Backbone interact. energy: -1.170 local terms energy: -142.516999 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -423.048514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.048514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.325990 (E_RNA) where: Base-Base interactions energy: -291.426 where: short stacking energy: -128.281 Base-Backbone interact. energy: -0.715 local terms energy: -131.185559 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -32.905 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: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -420.285025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.285025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.647111 (E_RNA) where: Base-Base interactions energy: -298.324 where: short stacking energy: -141.644 Base-Backbone interact. energy: 0.194 local terms energy: -122.516978 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -404.155393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.155393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.860553 (E_RNA) where: Base-Base interactions energy: -280.294 where: short stacking energy: -122.567 Base-Backbone interact. energy: -0.543 local terms energy: -124.024223 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -392.023765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.023765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.308633 (E_RNA) where: Base-Base interactions energy: -268.607 where: short stacking energy: -101.369 Base-Backbone interact. energy: -0.386 local terms energy: -123.315558 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -25.934 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: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -382.814890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.814890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.495751 (E_RNA) where: Base-Base interactions energy: -282.844 where: short stacking energy: -117.066 Base-Backbone interact. energy: -0.333 local terms energy: -100.319498 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -518.944723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.944723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.124082 (E_RNA) where: Base-Base interactions energy: -346.104 where: short stacking energy: -152.484 Base-Backbone interact. energy: -0.054 local terms energy: -172.965749 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -505.039809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.039809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.465414 (E_RNA) where: Base-Base interactions energy: -342.290 where: short stacking energy: -147.857 Base-Backbone interact. energy: -0.336 local terms energy: -162.839036 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -467.059340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.059340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.278343 (E_RNA) where: Base-Base interactions energy: -316.900 where: short stacking energy: -134.729 Base-Backbone interact. energy: 0.743 local terms energy: -151.120758 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -39.358 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -461.100074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.100074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.604025 (E_RNA) where: Base-Base interactions energy: -304.038 where: short stacking energy: -130.685 Base-Backbone interact. energy: -0.135 local terms energy: -157.431076 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -444.121107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.121107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.240934 (E_RNA) where: Base-Base interactions energy: -307.105 where: short stacking energy: -142.625 Base-Backbone interact. energy: -0.349 local terms energy: -136.786971 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -38.644 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: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -429.481954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.481954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.881355 (E_RNA) where: Base-Base interactions energy: -297.196 where: short stacking energy: -123.164 Base-Backbone interact. energy: -0.519 local terms energy: -132.166211 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -428.515931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.515931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.153962 (E_RNA) where: Base-Base interactions energy: -283.512 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.489 local terms energy: -145.153217 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -35.229 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: 8, replica: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -401.215157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.215157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.923353 (E_RNA) where: Base-Base interactions energy: -269.905 where: short stacking energy: -110.350 Base-Backbone interact. energy: -0.229 local terms energy: -131.789075 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -27.630 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: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -401.414913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.414913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.861085 (E_RNA) where: Base-Base interactions energy: -290.775 where: short stacking energy: -115.160 Base-Backbone interact. energy: 0.380 local terms energy: -111.465501 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -389.805977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.805977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.191812 (E_RNA) where: Base-Base interactions energy: -264.464 where: short stacking energy: -102.550 Base-Backbone interact. energy: -0.595 local terms energy: -125.132250 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -504.422830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.422830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.602088 (E_RNA) where: Base-Base interactions energy: -349.644 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.364 local terms energy: -154.593970 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -44.073 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: 250 Temperature: 0.950000 Total energy: -513.527109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.527109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.592136 (E_RNA) where: Base-Base interactions energy: -362.066 where: short stacking energy: -151.887 Base-Backbone interact. energy: -1.034 local terms energy: -150.491400 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -37.526 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: 250 Temperature: 1.000000 Total energy: -464.330161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.330161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.756655 (E_RNA) where: Base-Base interactions energy: -311.612 where: short stacking energy: -128.370 Base-Backbone interact. energy: -0.004 local terms energy: -154.140216 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -476.106228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.106228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.424122 (E_RNA) where: Base-Base interactions energy: -317.010 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.914 local terms energy: -158.499330 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -42.563 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -441.590770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.590770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.293762 (E_RNA) where: Base-Base interactions energy: -306.212 where: short stacking energy: -134.123 Base-Backbone interact. energy: -0.300 local terms energy: -135.782651 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -36.700 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: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -438.676343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.676343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.044805 (E_RNA) where: Base-Base interactions energy: -301.897 where: short stacking energy: -126.436 Base-Backbone interact. energy: -1.023 local terms energy: -136.124525 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -428.816192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.816192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.100409 (E_RNA) where: Base-Base interactions energy: -292.798 where: short stacking energy: -131.420 Base-Backbone interact. energy: -1.367 local terms energy: -134.935948 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -409.884338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.884338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.161408 (E_RNA) where: Base-Base interactions energy: -277.335 where: short stacking energy: -115.159 Base-Backbone interact. energy: -0.596 local terms energy: -132.230363 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -27.176 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: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -398.004573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.004573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.568830 (E_RNA) where: Base-Base interactions energy: -270.854 where: short stacking energy: -110.977 Base-Backbone interact. energy: -0.999 local terms energy: -126.715376 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -405.787145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.787145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.019408 (E_RNA) where: Base-Base interactions energy: -281.088 where: short stacking energy: -111.102 Base-Backbone interact. energy: -0.479 local terms energy: -124.451967 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -32.129 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: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -511.390778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.390778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.654541 (E_RNA) where: Base-Base interactions energy: -351.838 where: short stacking energy: -155.913 Base-Backbone interact. energy: -0.253 local terms energy: -159.564005 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -477.385153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.385153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.566508 (E_RNA) where: Base-Base interactions energy: -322.166 where: short stacking energy: -150.572 Base-Backbone interact. energy: -0.048 local terms energy: -155.353060 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -36.642 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: 251 Temperature: 1.000000 Total energy: -495.465094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.465094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.915185 (E_RNA) where: Base-Base interactions energy: -354.661 where: short stacking energy: -150.533 Base-Backbone interact. energy: -1.201 local terms energy: -140.053147 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -461.627699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.627699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.994389 (E_RNA) where: Base-Base interactions energy: -315.260 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.028 local terms energy: -146.706717 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -44.449 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: 251 Temperature: 1.100000 Total energy: -450.413166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.413166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.554333 (E_RNA) where: Base-Base interactions energy: -306.747 where: short stacking energy: -137.768 Base-Backbone interact. energy: -0.611 local terms energy: -143.196252 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -39.084 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: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -434.712825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.712825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.415645 (E_RNA) where: Base-Base interactions energy: -290.167 where: short stacking energy: -122.872 Base-Backbone interact. energy: 1.077 local terms energy: -146.325120 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -36.977 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: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -420.635259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.635259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.486423 (E_RNA) where: Base-Base interactions energy: -283.314 where: short stacking energy: -123.629 Base-Backbone interact. energy: -0.277 local terms energy: -137.895487 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -416.726277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.726277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.142430 (E_RNA) where: Base-Base interactions energy: -284.791 where: short stacking energy: -122.148 Base-Backbone interact. energy: -0.147 local terms energy: -132.204721 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -33.553 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: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -387.888329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.888329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.047949 (E_RNA) where: Base-Base interactions energy: -263.916 where: short stacking energy: -98.765 Base-Backbone interact. energy: -1.751 local terms energy: -122.380469 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -16.087 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: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -405.072832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.072832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.303200 (E_RNA) where: Base-Base interactions energy: -274.792 where: short stacking energy: -109.658 Base-Backbone interact. energy: -0.163 local terms energy: -130.347979 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -31.048 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: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -493.653003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.653003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.659883 (E_RNA) where: Base-Base interactions energy: -336.192 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.031 local terms energy: -157.436717 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -43.488 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: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -481.807865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.807865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.948862 (E_RNA) where: Base-Base interactions energy: -320.838 where: short stacking energy: -135.178 Base-Backbone interact. energy: -0.273 local terms energy: -160.837501 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -37.002 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: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -489.489710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.489710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.588185 (E_RNA) where: Base-Base interactions energy: -326.232 where: short stacking energy: -122.990 Base-Backbone interact. energy: 0.314 local terms energy: -163.669982 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -445.098195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.098195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.317741 (E_RNA) where: Base-Base interactions energy: -296.207 where: short stacking energy: -132.064 Base-Backbone interact. energy: -0.135 local terms energy: -148.976030 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -35.636 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: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -456.510542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.510542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.801220 (E_RNA) where: Base-Base interactions energy: -314.954 where: short stacking energy: -143.686 Base-Backbone interact. energy: -0.284 local terms energy: -141.563030 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -434.054379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.054379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.729167 (E_RNA) where: Base-Base interactions energy: -302.252 where: short stacking energy: -132.426 Base-Backbone interact. energy: -0.735 local terms energy: -131.741805 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -422.305039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.305039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.900740 (E_RNA) where: Base-Base interactions energy: -289.594 where: short stacking energy: -124.091 Base-Backbone interact. energy: 2.156 local terms energy: -135.463481 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -400.245381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.245381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.351727 (E_RNA) where: Base-Base interactions energy: -281.530 where: short stacking energy: -113.529 Base-Backbone interact. energy: -0.138 local terms energy: -118.684061 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -28.413 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: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -405.218185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.218185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.807510 (E_RNA) where: Base-Base interactions energy: -281.513 where: short stacking energy: -124.620 Base-Backbone interact. energy: -0.692 local terms energy: -123.603145 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -392.820011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.820011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.671427 (E_RNA) where: Base-Base interactions energy: -272.091 where: short stacking energy: -113.469 Base-Backbone interact. energy: -0.198 local terms energy: -121.381758 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -509.556663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.556663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.951309 (E_RNA) where: Base-Base interactions energy: -341.657 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.003 local terms energy: -168.291262 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -500.221534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.221534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.560684 (E_RNA) where: Base-Base interactions energy: -352.040 where: short stacking energy: -136.431 Base-Backbone interact. energy: 0.345 local terms energy: -148.865457 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -498.077927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.077927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.184357 (E_RNA) where: Base-Base interactions energy: -347.232 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.261 local terms energy: -150.691365 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -39.488 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: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -464.514091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.514091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.628624 (E_RNA) where: Base-Base interactions energy: -313.412 where: short stacking energy: -132.024 Base-Backbone interact. energy: -0.646 local terms energy: -150.570430 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -41.328 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: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -432.928798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.928798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.409579 (E_RNA) where: Base-Base interactions energy: -299.765 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.362 local terms energy: -133.282526 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -442.234421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.234421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.332834 (E_RNA) where: Base-Base interactions energy: -290.144 where: short stacking energy: -130.352 Base-Backbone interact. energy: -0.104 local terms energy: -152.085084 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -41.328 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: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -421.141292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.141292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.582253 (E_RNA) where: Base-Base interactions energy: -292.380 where: short stacking energy: -127.142 Base-Backbone interact. energy: -0.157 local terms energy: -129.045281 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -419.898126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.898126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.275171 (E_RNA) where: Base-Base interactions energy: -287.483 where: short stacking energy: -108.542 Base-Backbone interact. energy: 0.024 local terms energy: -132.816213 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -398.633028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.633028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.319792 (E_RNA) where: Base-Base interactions energy: -263.042 where: short stacking energy: -113.396 Base-Backbone interact. energy: -0.760 local terms energy: -135.517826 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -374.815027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.815027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.127277 (E_RNA) where: Base-Base interactions energy: -258.802 where: short stacking energy: -109.424 Base-Backbone interact. energy: 1.053 local terms energy: -117.378196 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -26.092 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -494.955166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.955166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.376884 (E_RNA) where: Base-Base interactions energy: -342.569 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.567 local terms energy: -152.241198 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -488.827732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.827732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.451246 (E_RNA) where: Base-Base interactions energy: -342.516 where: short stacking energy: -141.730 Base-Backbone interact. energy: -0.256 local terms energy: -146.679870 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -37.967 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: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -474.988397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.988397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.371648 (E_RNA) where: Base-Base interactions energy: -316.368 where: short stacking energy: -133.968 Base-Backbone interact. energy: -0.006 local terms energy: -158.997680 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -471.107172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.107172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.479990 (E_RNA) where: Base-Base interactions energy: -325.071 where: short stacking energy: -129.649 Base-Backbone interact. energy: -0.568 local terms energy: -145.840615 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -437.642407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.642407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.732085 (E_RNA) where: Base-Base interactions energy: -291.401 where: short stacking energy: -118.550 Base-Backbone interact. energy: -0.475 local terms energy: -145.856552 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -32.764 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -428.833452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.833452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.237467 (E_RNA) where: Base-Base interactions energy: -296.166 where: short stacking energy: -131.354 Base-Backbone interact. energy: -0.089 local terms energy: -132.982278 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -428.346908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.346908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.801829 (E_RNA) where: Base-Base interactions energy: -291.713 where: short stacking energy: -126.766 Base-Backbone interact. energy: -0.711 local terms energy: -136.376944 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -407.761869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.761869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.077855 (E_RNA) where: Base-Base interactions energy: -278.259 where: short stacking energy: -111.663 Base-Backbone interact. energy: 1.325 local terms energy: -131.143861 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -393.959216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.959216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.261066 (E_RNA) where: Base-Base interactions energy: -275.245 where: short stacking energy: -105.176 Base-Backbone interact. energy: -0.397 local terms energy: -118.618290 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -369.992468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.992468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.223669 (E_RNA) where: Base-Base interactions energy: -260.544 where: short stacking energy: -99.563 Base-Backbone interact. energy: 0.651 local terms energy: -110.330691 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -26.243 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: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -497.131564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.131564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.179446 (E_RNA) where: Base-Base interactions energy: -344.137 where: short stacking energy: -144.690 Base-Backbone interact. energy: -0.056 local terms energy: -152.986321 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -494.150068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.150068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.279461 (E_RNA) where: Base-Base interactions energy: -336.972 where: short stacking energy: -138.417 Base-Backbone interact. energy: -0.092 local terms energy: -157.215458 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -41.883 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: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -488.963357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.963357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.191356 (E_RNA) where: Base-Base interactions energy: -333.983 where: short stacking energy: -135.967 Base-Backbone interact. energy: -0.207 local terms energy: -155.000910 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -477.218101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.218101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.637713 (E_RNA) where: Base-Base interactions energy: -326.728 where: short stacking energy: -137.193 Base-Backbone interact. energy: -0.232 local terms energy: -150.677553 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -476.052855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.052855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.510798 (E_RNA) where: Base-Base interactions energy: -336.515 where: short stacking energy: -143.078 Base-Backbone interact. energy: -0.348 local terms energy: -139.647656 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -423.619711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.619711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.831482 (E_RNA) where: Base-Base interactions energy: -283.086 where: short stacking energy: -120.110 Base-Backbone interact. energy: -0.063 local terms energy: -140.682432 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -437.702605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.702605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.132882 (E_RNA) where: Base-Base interactions energy: -285.645 where: short stacking energy: -126.224 Base-Backbone interact. energy: 0.169 local terms energy: -152.656996 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -399.018152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.018152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.594564 (E_RNA) where: Base-Base interactions energy: -274.110 where: short stacking energy: -122.619 Base-Backbone interact. energy: -0.176 local terms energy: -125.309293 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -400.941126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.941126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.375427 (E_RNA) where: Base-Base interactions energy: -287.956 where: short stacking energy: -125.350 Base-Backbone interact. energy: -0.023 local terms energy: -113.396710 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -30.662 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: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -388.794856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.794856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.026136 (E_RNA) where: Base-Base interactions energy: -267.503 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.501 local terms energy: -121.021584 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -32.215 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: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -496.541134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.541134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.685721 (E_RNA) where: Base-Base interactions energy: -330.409 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.014 local terms energy: -166.263145 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -484.168671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.168671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.052340 (E_RNA) where: Base-Base interactions energy: -325.693 where: short stacking energy: -147.105 Base-Backbone interact. energy: -1.101 local terms energy: -158.259044 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -490.238693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.238693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.603475 (E_RNA) where: Base-Base interactions energy: -339.960 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.200 local terms energy: -150.443383 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -490.358470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.358470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.689860 (E_RNA) where: Base-Base interactions energy: -334.783 where: short stacking energy: -131.523 Base-Backbone interact. energy: -0.967 local terms energy: -154.940212 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -36.217 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: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -471.279029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.279029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.520449 (E_RNA) where: Base-Base interactions energy: -332.910 where: short stacking energy: -137.986 Base-Backbone interact. energy: -0.298 local terms energy: -138.312494 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -35.837 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: 1 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -433.554568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.554568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.944581 (E_RNA) where: Base-Base interactions energy: -298.065 where: short stacking energy: -129.606 Base-Backbone interact. energy: -0.090 local terms energy: -135.790085 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -415.275831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.275831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.433329 (E_RNA) where: Base-Base interactions energy: -290.807 where: short stacking energy: -131.129 Base-Backbone interact. energy: -0.064 local terms energy: -124.562590 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -29.550 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: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -414.715197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.715197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.003324 (E_RNA) where: Base-Base interactions energy: -271.481 where: short stacking energy: -110.887 Base-Backbone interact. energy: -1.432 local terms energy: -142.090518 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -399.686374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.686374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.229296 (E_RNA) where: Base-Base interactions energy: -276.016 where: short stacking energy: -111.383 Base-Backbone interact. energy: 1.228 local terms energy: -125.441161 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -371.994020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.994020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.469194 (E_RNA) where: Base-Base interactions energy: -270.769 where: short stacking energy: -116.084 Base-Backbone interact. energy: -0.752 local terms energy: -100.947620 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -29.798 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: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -487.899862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.899862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.018436 (E_RNA) where: Base-Base interactions energy: -326.674 where: short stacking energy: -148.376 Base-Backbone interact. energy: -0.254 local terms energy: -161.089561 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -513.397563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.397563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.546445 (E_RNA) where: Base-Base interactions energy: -347.275 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.089 local terms energy: -166.182102 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -42.731 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -471.070802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.070802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.312725 (E_RNA) where: Base-Base interactions energy: -324.640 where: short stacking energy: -129.176 Base-Backbone interact. energy: -0.715 local terms energy: -145.956852 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -468.055162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.055162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.313605 (E_RNA) where: Base-Base interactions energy: -320.605 where: short stacking energy: -140.540 Base-Backbone interact. energy: -0.260 local terms energy: -147.448252 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -450.454399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.454399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.866721 (E_RNA) where: Base-Base interactions energy: -309.566 where: short stacking energy: -139.129 Base-Backbone interact. energy: -0.378 local terms energy: -140.922930 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -437.761587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.761587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.925998 (E_RNA) where: Base-Base interactions energy: -291.064 where: short stacking energy: -121.763 Base-Backbone interact. energy: -0.546 local terms energy: -146.315437 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -32.125 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: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -418.179138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.179138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.486335 (E_RNA) where: Base-Base interactions energy: -293.117 where: short stacking energy: -123.839 Base-Backbone interact. energy: -0.239 local terms energy: -125.130302 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -401.875093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.875093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.278841 (E_RNA) where: Base-Base interactions energy: -284.824 where: short stacking energy: -114.234 Base-Backbone interact. energy: -0.345 local terms energy: -117.109540 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -392.628005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.628005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.410833 (E_RNA) where: Base-Base interactions energy: -270.518 where: short stacking energy: -113.269 Base-Backbone interact. energy: -0.658 local terms energy: -122.235340 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -379.906219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.906219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.790516 (E_RNA) where: Base-Base interactions energy: -271.279 where: short stacking energy: -117.418 Base-Backbone interact. energy: 0.226 local terms energy: -109.737296 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -490.680530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.680530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.756952 (E_RNA) where: Base-Base interactions energy: -335.707 where: short stacking energy: -152.982 Base-Backbone interact. energy: -0.911 local terms energy: -154.138595 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -45.290 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: 258 Temperature: 0.950000 Total energy: -494.121764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.121764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.569350 (E_RNA) where: Base-Base interactions energy: -342.829 where: short stacking energy: -146.633 Base-Backbone interact. energy: -0.399 local terms energy: -151.341639 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -40.558 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -473.136043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.136043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.416027 (E_RNA) where: Base-Base interactions energy: -318.646 where: short stacking energy: -139.870 Base-Backbone interact. energy: -0.105 local terms energy: -154.665033 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -41.828 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: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -458.181794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.181794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.455689 (E_RNA) where: Base-Base interactions energy: -307.859 where: short stacking energy: -131.843 Base-Backbone interact. energy: -0.080 local terms energy: -150.516219 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -36.854 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: 258 Temperature: 1.100000 Total energy: -458.222925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.222925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.458883 (E_RNA) where: Base-Base interactions energy: -323.243 where: short stacking energy: -140.641 Base-Backbone interact. energy: -0.639 local terms energy: -134.576813 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -429.776506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.776506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.948975 (E_RNA) where: Base-Base interactions energy: -297.333 where: short stacking energy: -121.400 Base-Backbone interact. energy: -0.719 local terms energy: -131.896100 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -441.300251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.300251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.596711 (E_RNA) where: Base-Base interactions energy: -296.442 where: short stacking energy: -128.262 Base-Backbone interact. energy: -0.543 local terms energy: -144.610995 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -32.826 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: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -412.679307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.679307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.803637 (E_RNA) where: Base-Base interactions energy: -290.321 where: short stacking energy: -125.378 Base-Backbone interact. energy: -0.421 local terms energy: -122.062287 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -32.156 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: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -397.310687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.310687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.886692 (E_RNA) where: Base-Base interactions energy: -270.911 where: short stacking energy: -104.706 Base-Backbone interact. energy: -0.333 local terms energy: -126.642494 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -386.777524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.777524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.033418 (E_RNA) where: Base-Base interactions energy: -264.404 where: short stacking energy: -95.901 Base-Backbone interact. energy: 0.122 local terms energy: -122.751271 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -24.236 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: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -496.169069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.169069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.640373 (E_RNA) where: Base-Base interactions energy: -329.973 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.018 local terms energy: -166.649728 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -484.699280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.699280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.982905 (E_RNA) where: Base-Base interactions energy: -328.918 where: short stacking energy: -139.471 Base-Backbone interact. energy: -0.199 local terms energy: -155.865774 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -478.491894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.491894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.661995 (E_RNA) where: Base-Base interactions energy: -322.523 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.027 local terms energy: -156.111714 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -44.008 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: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -475.265539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.265539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.325442 (E_RNA) where: Base-Base interactions energy: -318.944 where: short stacking energy: -144.292 Base-Backbone interact. energy: -0.015 local terms energy: -156.367085 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -45.395 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: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -449.887911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.887911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.430221 (E_RNA) where: Base-Base interactions energy: -307.929 where: short stacking energy: -135.923 Base-Backbone interact. energy: -0.998 local terms energy: -141.504011 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -421.016551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.016551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.353125 (E_RNA) where: Base-Base interactions energy: -285.064 where: short stacking energy: -125.316 Base-Backbone interact. energy: -0.277 local terms energy: -136.012292 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -31.542 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: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -419.811152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.811152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.894872 (E_RNA) where: Base-Base interactions energy: -283.297 where: short stacking energy: -110.085 Base-Backbone interact. energy: 1.159 local terms energy: -137.756480 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -31.078 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: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -390.493494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.493494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.048237 (E_RNA) where: Base-Base interactions energy: -265.308 where: short stacking energy: -114.162 Base-Backbone interact. energy: -0.373 local terms energy: -125.367345 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -406.439767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.439767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.652677 (E_RNA) where: Base-Base interactions energy: -275.692 where: short stacking energy: -105.736 Base-Backbone interact. energy: -0.225 local terms energy: -130.735831 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -368.296555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.296555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.060503 (E_RNA) where: Base-Base interactions energy: -250.951 where: short stacking energy: -100.900 Base-Backbone interact. energy: -0.448 local terms energy: -119.661831 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -515.597353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.597353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.773694 (E_RNA) where: Base-Base interactions energy: -353.652 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.360 local terms energy: -161.762369 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -46.260 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: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -484.777160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.777160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.091085 (E_RNA) where: Base-Base interactions energy: -339.962 where: short stacking energy: -138.447 Base-Backbone interact. energy: -0.101 local terms energy: -145.028397 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -469.395801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.395801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.763760 (E_RNA) where: Base-Base interactions energy: -318.036 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.182 local terms energy: -151.546303 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -461.021646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.021646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.553788 (E_RNA) where: Base-Base interactions energy: -305.475 where: short stacking energy: -145.719 Base-Backbone interact. energy: 0.294 local terms energy: -156.373053 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -40.625 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: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -451.746592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.746592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.973458 (E_RNA) where: Base-Base interactions energy: -311.180 where: short stacking energy: -145.414 Base-Backbone interact. energy: -0.224 local terms energy: -140.569091 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -434.826364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.826364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.945234 (E_RNA) where: Base-Base interactions energy: -294.041 where: short stacking energy: -123.500 Base-Backbone interact. energy: 0.224 local terms energy: -141.128043 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -433.147448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.147448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.253332 (E_RNA) where: Base-Base interactions energy: -304.451 where: short stacking energy: -136.447 Base-Backbone interact. energy: -0.011 local terms energy: -128.791160 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -413.559797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.559797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.478369 (E_RNA) where: Base-Base interactions energy: -285.480 where: short stacking energy: -123.464 Base-Backbone interact. energy: -0.045 local terms energy: -128.953395 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -38.489 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: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -396.154938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.154938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.723372 (E_RNA) where: Base-Base interactions energy: -259.277 where: short stacking energy: -110.692 Base-Backbone interact. energy: -1.081 local terms energy: -136.365300 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -381.528788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.528788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.192648 (E_RNA) where: Base-Base interactions energy: -262.380 where: short stacking energy: -115.683 Base-Backbone interact. energy: -0.177 local terms energy: -119.635734 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -32.270 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -507.930159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.930159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.202663 (E_RNA) where: Base-Base interactions energy: -346.091 where: short stacking energy: -161.101 Base-Backbone interact. energy: 2.065 local terms energy: -164.176825 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -47.150 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: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -474.857492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.857492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.250329 (E_RNA) where: Base-Base interactions energy: -322.799 where: short stacking energy: -129.846 Base-Backbone interact. energy: -0.058 local terms energy: -152.393365 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -32.769 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: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -476.752988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.752988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.918403 (E_RNA) where: Base-Base interactions energy: -329.241 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.005 local terms energy: -147.672266 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -448.846090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.846090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.966127 (E_RNA) where: Base-Base interactions energy: -308.571 where: short stacking energy: -133.439 Base-Backbone interact. energy: -0.288 local terms energy: -140.107230 where: bonds (distance) C4'-P energy: -30.865 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -35.902 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: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -450.043769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.043769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.308216 (E_RNA) where: Base-Base interactions energy: -303.983 where: short stacking energy: -143.942 Base-Backbone interact. energy: -0.518 local terms energy: -145.807931 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -441.494421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.494421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.954941 (E_RNA) where: Base-Base interactions energy: -307.386 where: short stacking energy: -137.666 Base-Backbone interact. energy: -0.040 local terms energy: -134.529787 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -423.505802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.505802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.649308 (E_RNA) where: Base-Base interactions energy: -298.521 where: short stacking energy: -116.390 Base-Backbone interact. energy: -0.184 local terms energy: -124.943514 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -407.000486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.000486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.313750 (E_RNA) where: Base-Base interactions energy: -285.465 where: short stacking energy: -121.171 Base-Backbone interact. energy: -2.370 local terms energy: -119.479502 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -29.169 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: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -415.573536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.573536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.993285 (E_RNA) where: Base-Base interactions energy: -278.660 where: short stacking energy: -129.132 Base-Backbone interact. energy: 0.938 local terms energy: -139.271236 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 1.420 (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: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -396.730140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.730140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.968479 (E_RNA) where: Base-Base interactions energy: -269.519 where: short stacking energy: -113.059 Base-Backbone interact. energy: -0.254 local terms energy: -127.196043 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -34.074 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: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -509.293756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.293756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.577510 (E_RNA) where: Base-Base interactions energy: -346.091 where: short stacking energy: -145.671 Base-Backbone interact. energy: -0.355 local terms energy: -163.131627 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -39.537 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -490.823742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.823742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.134003 (E_RNA) where: Base-Base interactions energy: -328.189 where: short stacking energy: -143.842 Base-Backbone interact. energy: -0.075 local terms energy: -162.869933 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -41.882 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -469.728667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.728667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.059547 (E_RNA) where: Base-Base interactions energy: -321.192 where: short stacking energy: -141.387 Base-Backbone interact. energy: -0.230 local terms energy: -148.638098 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -40.031 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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -468.172084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.172084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.447171 (E_RNA) where: Base-Base interactions energy: -313.846 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.873 local terms energy: -153.728927 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -42.200 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: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -457.213192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.213192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.590059 (E_RNA) where: Base-Base interactions energy: -302.316 where: short stacking energy: -128.951 Base-Backbone interact. energy: -1.800 local terms energy: -153.473576 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -463.075822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.075822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.635449 (E_RNA) where: Base-Base interactions energy: -311.205 where: short stacking energy: -144.658 Base-Backbone interact. energy: -1.275 local terms energy: -151.155837 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -42.926 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: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -417.681676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.681676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.748847 (E_RNA) where: Base-Base interactions energy: -283.334 where: short stacking energy: -118.917 Base-Backbone interact. energy: -0.104 local terms energy: -134.310847 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -35.419 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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -407.103652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.103652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.215177 (E_RNA) where: Base-Base interactions energy: -273.376 where: short stacking energy: -118.283 Base-Backbone interact. energy: -0.284 local terms energy: -133.555617 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -30.851 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: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -404.856473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.856473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.323425 (E_RNA) where: Base-Base interactions energy: -275.525 where: short stacking energy: -121.260 Base-Backbone interact. energy: -0.384 local terms energy: -129.413737 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -32.643 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: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -396.464976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.464976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.130895 (E_RNA) where: Base-Base interactions energy: -262.516 where: short stacking energy: -103.917 Base-Backbone interact. energy: -0.686 local terms energy: -133.928651 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -31.835 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: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -505.974098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.974098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.223412 (E_RNA) where: Base-Base interactions energy: -339.929 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.613 local terms energy: -165.681417 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -481.511859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.511859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.635613 (E_RNA) where: Base-Base interactions energy: -318.522 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.028 local terms energy: -163.085727 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -462.661562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.661562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.752373 (E_RNA) where: Base-Base interactions energy: -322.599 where: short stacking energy: -139.455 Base-Backbone interact. energy: -1.806 local terms energy: -138.346829 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -38.135 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -465.031894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.031894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.239344 (E_RNA) where: Base-Base interactions energy: -316.903 where: short stacking energy: -142.366 Base-Backbone interact. energy: 1.205 local terms energy: -149.541203 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -36.552 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: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -453.437765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.437765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.963468 (E_RNA) where: Base-Base interactions energy: -301.787 where: short stacking energy: -133.368 Base-Backbone interact. energy: -0.019 local terms energy: -152.157539 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -32.423 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: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -443.989781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.989781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.340541 (E_RNA) where: Base-Base interactions energy: -300.313 where: short stacking energy: -129.292 Base-Backbone interact. energy: 0.391 local terms energy: -144.418921 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -36.163 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: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -424.860860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.860860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.271592 (E_RNA) where: Base-Base interactions energy: -296.608 where: short stacking energy: -122.234 Base-Backbone interact. energy: -0.175 local terms energy: -128.489324 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -35.106 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: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -397.073172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.073172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.964526 (E_RNA) where: Base-Base interactions energy: -271.127 where: short stacking energy: -106.415 Base-Backbone interact. energy: -0.623 local terms energy: -126.214054 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -413.470989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.470989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.601127 (E_RNA) where: Base-Base interactions energy: -289.290 where: short stacking energy: -123.516 Base-Backbone interact. energy: 0.023 local terms energy: -124.334564 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -29.793 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -378.807563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.807563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.344669 (E_RNA) where: Base-Base interactions energy: -263.970 where: short stacking energy: -101.522 Base-Backbone interact. energy: -0.321 local terms energy: -115.053549 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -499.332757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.332757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.504598 (E_RNA) where: Base-Base interactions energy: -351.109 where: short stacking energy: -143.570 Base-Backbone interact. energy: -0.132 local terms energy: -148.263367 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -39.855 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -481.653156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.653156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.366457 (E_RNA) where: Base-Base interactions energy: -321.163 where: short stacking energy: -148.918 Base-Backbone interact. energy: -0.226 local terms energy: -160.976643 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -469.813411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.813411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.896285 (E_RNA) where: Base-Base interactions energy: -321.729 where: short stacking energy: -137.204 Base-Backbone interact. energy: -0.596 local terms energy: -147.570841 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -447.784313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.784313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.029669 (E_RNA) where: Base-Base interactions energy: -299.322 where: short stacking energy: -137.853 Base-Backbone interact. energy: 1.025 local terms energy: -149.733089 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -42.347 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: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -442.902615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.902615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.616328 (E_RNA) where: Base-Base interactions energy: -307.793 where: short stacking energy: -132.263 Base-Backbone interact. energy: -0.136 local terms energy: -135.686767 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -36.750 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -439.379783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.379783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.676038 (E_RNA) where: Base-Base interactions energy: -303.902 where: short stacking energy: -138.295 Base-Backbone interact. energy: -0.167 local terms energy: -135.607225 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -39.929 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: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -411.063661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.063661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.488076 (E_RNA) where: Base-Base interactions energy: -272.678 where: short stacking energy: -96.302 Base-Backbone interact. energy: 0.441 local terms energy: -139.251116 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -26.635 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: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -389.929048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.929048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.853371 (E_RNA) where: Base-Base interactions energy: -269.880 where: short stacking energy: -120.805 Base-Backbone interact. energy: -0.190 local terms energy: -120.782966 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -401.664711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.664711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.359313 (E_RNA) where: Base-Base interactions energy: -282.212 where: short stacking energy: -122.285 Base-Backbone interact. energy: -0.288 local terms energy: -119.859350 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -386.350111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.350111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.685311 (E_RNA) where: Base-Base interactions energy: -273.019 where: short stacking energy: -109.058 Base-Backbone interact. energy: -0.997 local terms energy: -112.668980 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -23.201 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: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -491.199965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.199965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.296376 (E_RNA) where: Base-Base interactions energy: -332.883 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.008 local terms energy: -158.405236 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -464.077391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.077391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.194854 (E_RNA) where: Base-Base interactions energy: -315.926 where: short stacking energy: -130.389 Base-Backbone interact. energy: -0.674 local terms energy: -147.594975 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -33.129 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: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -473.455087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.455087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.935569 (E_RNA) where: Base-Base interactions energy: -329.694 where: short stacking energy: -156.631 Base-Backbone interact. energy: -0.655 local terms energy: -143.586578 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -447.592013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.592013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.852324 (E_RNA) where: Base-Base interactions energy: -312.653 where: short stacking energy: -142.006 Base-Backbone interact. energy: -0.257 local terms energy: -134.942075 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -434.705802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.705802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.032920 (E_RNA) where: Base-Base interactions energy: -282.448 where: short stacking energy: -122.168 Base-Backbone interact. energy: -0.056 local terms energy: -152.529706 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -432.393302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.393302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.836531 (E_RNA) where: Base-Base interactions energy: -291.149 where: short stacking energy: -119.589 Base-Backbone interact. energy: -0.467 local terms energy: -141.220006 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -411.034914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.034914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.421425 (E_RNA) where: Base-Base interactions energy: -280.205 where: short stacking energy: -117.373 Base-Backbone interact. energy: -0.144 local terms energy: -131.071877 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -31.567 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: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -405.160904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.160904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.426807 (E_RNA) where: Base-Base interactions energy: -282.202 where: short stacking energy: -116.095 Base-Backbone interact. energy: -0.578 local terms energy: -122.647024 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -29.516 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: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -391.133893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.133893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.427942 (E_RNA) where: Base-Base interactions energy: -274.632 where: short stacking energy: -111.072 Base-Backbone interact. energy: -0.395 local terms energy: -116.401322 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -26.382 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: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -383.559538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.559538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.439803 (E_RNA) where: Base-Base interactions energy: -255.272 where: short stacking energy: -108.145 Base-Backbone interact. energy: -0.010 local terms energy: -129.158376 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -488.270431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.270431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.434846 (E_RNA) where: Base-Base interactions energy: -326.017 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.717 local terms energy: -161.701221 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -487.513913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.513913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.741196 (E_RNA) where: Base-Base interactions energy: -323.822 where: short stacking energy: -138.135 Base-Backbone interact. energy: -0.015 local terms energy: -163.903995 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -473.825858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.825858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.831550 (E_RNA) where: Base-Base interactions energy: -321.091 where: short stacking energy: -143.719 Base-Backbone interact. energy: -0.058 local terms energy: -152.682804 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -41.695 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: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -443.562255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.562255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.807491 (E_RNA) where: Base-Base interactions energy: -303.467 where: short stacking energy: -139.639 Base-Backbone interact. energy: 1.523 local terms energy: -141.863221 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -39.234 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: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -439.947257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.947257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.009759 (E_RNA) where: Base-Base interactions energy: -293.583 where: short stacking energy: -123.413 Base-Backbone interact. energy: -0.061 local terms energy: -146.365765 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -31.257 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: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -433.325100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.325100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.599959 (E_RNA) where: Base-Base interactions energy: -302.621 where: short stacking energy: -132.114 Base-Backbone interact. energy: 0.531 local terms energy: -131.510907 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -36.042 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: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -437.974819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.974819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.535337 (E_RNA) where: Base-Base interactions energy: -287.156 where: short stacking energy: -127.456 Base-Backbone interact. energy: -0.441 local terms energy: -150.938606 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -411.742198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.742198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.911858 (E_RNA) where: Base-Base interactions energy: -274.689 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.238 local terms energy: -136.984724 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -384.323078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.323078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.040881 (E_RNA) where: Base-Base interactions energy: -264.716 where: short stacking energy: -101.290 Base-Backbone interact. energy: 0.035 local terms energy: -120.360143 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -371.656579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.656579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.177036 (E_RNA) where: Base-Base interactions energy: -262.353 where: short stacking energy: -107.483 Base-Backbone interact. energy: 1.034 local terms energy: -110.858193 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -31.294 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: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -491.460970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.460970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.625115 (E_RNA) where: Base-Base interactions energy: -327.577 where: short stacking energy: -151.898 Base-Backbone interact. energy: -0.310 local terms energy: -163.738889 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -479.792347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.792347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.150412 (E_RNA) where: Base-Base interactions energy: -314.842 where: short stacking energy: -136.744 Base-Backbone interact. energy: -1.026 local terms energy: -164.282633 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -478.099088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.099088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.302647 (E_RNA) where: Base-Base interactions energy: -324.729 where: short stacking energy: -136.718 Base-Backbone interact. energy: 0.180 local terms energy: -153.753527 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -33.843 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: 267 Temperature: 1.050000 Total energy: -459.751223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.751223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.156050 (E_RNA) where: Base-Base interactions energy: -312.881 where: short stacking energy: -139.618 Base-Backbone interact. energy: -0.283 local terms energy: -146.992218 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -429.781403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.781403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.001529 (E_RNA) where: Base-Base interactions energy: -294.312 where: short stacking energy: -132.689 Base-Backbone interact. energy: 0.856 local terms energy: -136.545236 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -37.494 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -434.536527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.536527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.911432 (E_RNA) where: Base-Base interactions energy: -294.706 where: short stacking energy: -133.482 Base-Backbone interact. energy: -0.191 local terms energy: -140.015171 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -36.514 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: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -409.292364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.292364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.948620 (E_RNA) where: Base-Base interactions energy: -274.481 where: short stacking energy: -127.126 Base-Backbone interact. energy: -0.285 local terms energy: -135.183177 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -29.408 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -429.908814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.908814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.380127 (E_RNA) where: Base-Base interactions energy: -303.591 where: short stacking energy: -126.391 Base-Backbone interact. energy: -1.850 local terms energy: -124.938687 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -34.108 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: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -388.913024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.913024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.712675 (E_RNA) where: Base-Base interactions energy: -264.730 where: short stacking energy: -117.998 Base-Backbone interact. energy: -0.257 local terms energy: -124.725426 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -29.827 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -372.373685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.373685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.809473 (E_RNA) where: Base-Base interactions energy: -268.544 where: short stacking energy: -96.901 Base-Backbone interact. energy: -0.388 local terms energy: -103.877643 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -20.749 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: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -495.456002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.456002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.582619 (E_RNA) where: Base-Base interactions energy: -333.680 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.014 local terms energy: -161.887738 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -46.805 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: 268 Temperature: 0.950000 Total energy: -485.386873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.386873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.394752 (E_RNA) where: Base-Base interactions energy: -324.038 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.602 local terms energy: -160.754378 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -39.822 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: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -477.190223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.190223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.412862 (E_RNA) where: Base-Base interactions energy: -312.457 where: short stacking energy: -140.754 Base-Backbone interact. energy: -0.040 local terms energy: -164.916213 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -44.145 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: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -470.008914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.008914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.332790 (E_RNA) where: Base-Base interactions energy: -337.136 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.130 local terms energy: -133.066844 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -41.336 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: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -444.725669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.725669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.979278 (E_RNA) where: Base-Base interactions energy: -308.227 where: short stacking energy: -141.362 Base-Backbone interact. energy: -0.183 local terms energy: -136.569087 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -36.111 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -441.313849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.313849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.602352 (E_RNA) where: Base-Base interactions energy: -296.483 where: short stacking energy: -126.752 Base-Backbone interact. energy: -0.031 local terms energy: -145.089100 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -33.564 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: 268 Temperature: 1.200000 Total energy: -423.467123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.467123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.330303 (E_RNA) where: Base-Base interactions energy: -283.037 where: short stacking energy: -123.971 Base-Backbone interact. energy: -0.294 local terms energy: -140.999194 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -37.705 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: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -416.534970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.534970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.750472 (E_RNA) where: Base-Base interactions energy: -291.697 where: short stacking energy: -125.623 Base-Backbone interact. energy: -0.029 local terms energy: -125.024467 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -31.555 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: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -387.655164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.655164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.843507 (E_RNA) where: Base-Base interactions energy: -261.681 where: short stacking energy: -105.474 Base-Backbone interact. energy: 0.734 local terms energy: -126.896547 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -30.630 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: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -380.509393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.509393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.935976 (E_RNA) where: Base-Base interactions energy: -262.329 where: short stacking energy: -107.355 Base-Backbone interact. energy: -0.367 local terms energy: -118.240054 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -29.984 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: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -494.837803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.837803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.143541 (E_RNA) where: Base-Base interactions energy: -347.441 where: short stacking energy: -160.102 Base-Backbone interact. energy: 2.464 local terms energy: -150.166659 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -502.625469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.625469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.656942 (E_RNA) where: Base-Base interactions energy: -343.846 where: short stacking energy: -143.731 Base-Backbone interact. energy: -0.294 local terms energy: -158.517061 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -462.226383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.226383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.570199 (E_RNA) where: Base-Base interactions energy: -316.640 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.168 local terms energy: -145.762960 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -461.724073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.724073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.950636 (E_RNA) where: Base-Base interactions energy: -318.105 where: short stacking energy: -145.692 Base-Backbone interact. energy: -0.300 local terms energy: -143.545114 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -40.240 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: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -458.407706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.407706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.651862 (E_RNA) where: Base-Base interactions energy: -315.494 where: short stacking energy: -139.258 Base-Backbone interact. energy: -1.144 local terms energy: -142.013896 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -430.664886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.664886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.869435 (E_RNA) where: Base-Base interactions energy: -290.410 where: short stacking energy: -129.803 Base-Backbone interact. energy: -0.087 local terms energy: -140.371878 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -34.847 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: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -413.973352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.973352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.313350 (E_RNA) where: Base-Base interactions energy: -293.279 where: short stacking energy: -124.100 Base-Backbone interact. energy: -0.131 local terms energy: -120.903471 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -27.800 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -410.374373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.374373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.244595 (E_RNA) where: Base-Base interactions energy: -275.742 where: short stacking energy: -126.505 Base-Backbone interact. energy: -0.388 local terms energy: -135.114507 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -388.031945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.031945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.136866 (E_RNA) where: Base-Base interactions energy: -271.045 where: short stacking energy: -103.121 Base-Backbone interact. energy: -0.105 local terms energy: -116.987243 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -23.363 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: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -388.007811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.007811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.497648 (E_RNA) where: Base-Base interactions energy: -267.911 where: short stacking energy: -109.193 Base-Backbone interact. energy: 0.633 local terms energy: -121.219311 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -27.772 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: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -487.558401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.558401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.683170 (E_RNA) where: Base-Base interactions energy: -324.700 where: short stacking energy: -146.513 Base-Backbone interact. energy: 0.859 local terms energy: -163.841539 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -41.813 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: 270 Temperature: 0.950000 Total energy: -491.313858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.313858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.468976 (E_RNA) where: Base-Base interactions energy: -342.819 where: short stacking energy: -137.628 Base-Backbone interact. energy: -0.493 local terms energy: -148.156658 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -462.186038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.186038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.700270 (E_RNA) where: Base-Base interactions energy: -305.101 where: short stacking energy: -138.341 Base-Backbone interact. energy: -0.925 local terms energy: -156.674339 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -39.049 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: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -466.475491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.475491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.963112 (E_RNA) where: Base-Base interactions energy: -309.929 where: short stacking energy: -135.772 Base-Backbone interact. energy: -0.349 local terms energy: -156.684707 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -40.151 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: 5, replica: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -451.699820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.699820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.055416 (E_RNA) where: Base-Base interactions energy: -304.130 where: short stacking energy: -137.222 Base-Backbone interact. energy: -0.150 local terms energy: -147.774674 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -38.706 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: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -436.931763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.931763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.080885 (E_RNA) where: Base-Base interactions energy: -294.848 where: short stacking energy: -127.380 Base-Backbone interact. energy: -0.038 local terms energy: -142.194165 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -427.603883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.603883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.774060 (E_RNA) where: Base-Base interactions energy: -289.355 where: short stacking energy: -126.024 Base-Backbone interact. energy: 0.517 local terms energy: -138.936514 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -31.550 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: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -423.289652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.289652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.598723 (E_RNA) where: Base-Base interactions energy: -300.629 where: short stacking energy: -131.721 Base-Backbone interact. energy: -0.032 local terms energy: -122.937992 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -35.890 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: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -404.596571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.596571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.022741 (E_RNA) where: Base-Base interactions energy: -271.999 where: short stacking energy: -116.037 Base-Backbone interact. energy: -0.124 local terms energy: -132.899701 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -30.150 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: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -379.128326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.128326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.256910 (E_RNA) where: Base-Base interactions energy: -271.180 where: short stacking energy: -109.050 Base-Backbone interact. energy: -0.001 local terms energy: -108.076240 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -20.086 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: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -492.603652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.603652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.748155 (E_RNA) where: Base-Base interactions energy: -335.475 where: short stacking energy: -140.689 Base-Backbone interact. energy: -0.204 local terms energy: -157.068728 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -501.345423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.345423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.542405 (E_RNA) where: Base-Base interactions energy: -348.057 where: short stacking energy: -135.813 Base-Backbone interact. energy: -0.295 local terms energy: -153.190474 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -41.318 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: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -477.519241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.519241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.575043 (E_RNA) where: Base-Base interactions energy: -319.710 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.194 local terms energy: -157.671218 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -44.353 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: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -462.798155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.798155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.400504 (E_RNA) where: Base-Base interactions energy: -305.289 where: short stacking energy: -129.972 Base-Backbone interact. energy: -0.351 local terms energy: -157.760448 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -462.373358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.373358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.685482 (E_RNA) where: Base-Base interactions energy: -311.617 where: short stacking energy: -131.566 Base-Backbone interact. energy: -0.843 local terms energy: -150.225713 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -413.952993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.952993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.099522 (E_RNA) where: Base-Base interactions energy: -288.397 where: short stacking energy: -121.546 Base-Backbone interact. energy: 0.073 local terms energy: -125.775404 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -26.840 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: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -437.735520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.735520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.109635 (E_RNA) where: Base-Base interactions energy: -295.481 where: short stacking energy: -123.600 Base-Backbone interact. energy: -0.099 local terms energy: -142.529295 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -412.116153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.116153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.454818 (E_RNA) where: Base-Base interactions energy: -290.201 where: short stacking energy: -136.100 Base-Backbone interact. energy: -1.663 local terms energy: -120.590323 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -36.535 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: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -410.896405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.896405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.105662 (E_RNA) where: Base-Base interactions energy: -287.733 where: short stacking energy: -118.694 Base-Backbone interact. energy: -0.338 local terms energy: -123.034613 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -377.897812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.897812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.365538 (E_RNA) where: Base-Base interactions energy: -269.998 where: short stacking energy: -101.739 Base-Backbone interact. energy: -0.588 local terms energy: -107.778645 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -23.699 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: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -504.868262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.868262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.943409 (E_RNA) where: Base-Base interactions energy: -339.467 where: short stacking energy: -141.087 Base-Backbone interact. energy: -0.992 local terms energy: -164.484900 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -40.937 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: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -484.088619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.088619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.192664 (E_RNA) where: Base-Base interactions energy: -327.205 where: short stacking energy: -147.382 Base-Backbone interact. energy: 1.548 local terms energy: -158.535498 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -481.368489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.368489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.480890 (E_RNA) where: Base-Base interactions energy: -332.030 where: short stacking energy: -156.596 Base-Backbone interact. energy: 0.626 local terms energy: -150.076533 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -461.514306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.514306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.858671 (E_RNA) where: Base-Base interactions energy: -311.901 where: short stacking energy: -150.201 Base-Backbone interact. energy: 0.317 local terms energy: -150.274035 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -43.220 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -433.437841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.437841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.869185 (E_RNA) where: Base-Base interactions energy: -293.238 where: short stacking energy: -121.901 Base-Backbone interact. energy: -0.039 local terms energy: -140.591940 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -452.563938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.563938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.733411 (E_RNA) where: Base-Base interactions energy: -302.224 where: short stacking energy: -144.782 Base-Backbone interact. energy: -0.426 local terms energy: -150.082842 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -42.322 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: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -423.644505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.644505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.077113 (E_RNA) where: Base-Base interactions energy: -293.512 where: short stacking energy: -116.151 Base-Backbone interact. energy: -0.197 local terms energy: -130.368262 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -394.116647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.116647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.299333 (E_RNA) where: Base-Base interactions energy: -278.029 where: short stacking energy: -115.047 Base-Backbone interact. energy: -0.920 local terms energy: -115.351125 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -29.685 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: 9, replica: 6 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -410.162350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.162350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.440802 (E_RNA) where: Base-Base interactions energy: -285.882 where: short stacking energy: -124.510 Base-Backbone interact. energy: 0.472 local terms energy: -125.031094 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -30.025 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: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -388.839757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.839757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.296803 (E_RNA) where: Base-Base interactions energy: -263.966 where: short stacking energy: -113.592 Base-Backbone interact. energy: -0.037 local terms energy: -125.294052 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -33.600 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -32.416 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: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -502.689289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.689289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.920927 (E_RNA) where: Base-Base interactions energy: -347.204 where: short stacking energy: -148.733 Base-Backbone interact. energy: -0.436 local terms energy: -155.280656 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -482.138141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.138141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.376029 (E_RNA) where: Base-Base interactions energy: -318.639 where: short stacking energy: -149.471 Base-Backbone interact. energy: -0.208 local terms energy: -163.528875 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -44.461 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: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -472.348932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.348932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.707465 (E_RNA) where: Base-Base interactions energy: -319.472 where: short stacking energy: -150.212 Base-Backbone interact. energy: -0.632 local terms energy: -152.604200 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -454.159102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.159102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.321711 (E_RNA) where: Base-Base interactions energy: -308.691 where: short stacking energy: -130.975 Base-Backbone interact. energy: -0.102 local terms energy: -145.529243 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -434.239534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.239534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.786418 (E_RNA) where: Base-Base interactions energy: -294.062 where: short stacking energy: -127.126 Base-Backbone interact. energy: 1.142 local terms energy: -141.866316 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -438.667235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.667235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.132514 (E_RNA) where: Base-Base interactions energy: -288.093 where: short stacking energy: -126.861 Base-Backbone interact. energy: -0.098 local terms energy: -150.941049 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -34.987 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: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -416.109685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.109685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.919230 (E_RNA) where: Base-Base interactions energy: -282.700 where: short stacking energy: -119.576 Base-Backbone interact. energy: -0.523 local terms energy: -133.696439 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -408.149216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.149216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.541158 (E_RNA) where: Base-Base interactions energy: -270.466 where: short stacking energy: -117.384 Base-Backbone interact. energy: -0.858 local terms energy: -137.217113 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -418.635277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.635277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.052737 (E_RNA) where: Base-Base interactions energy: -285.493 where: short stacking energy: -129.493 Base-Backbone interact. energy: -0.442 local terms energy: -133.117390 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -396.417509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.417509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.879971 (E_RNA) where: Base-Base interactions energy: -264.608 where: short stacking energy: -110.055 Base-Backbone interact. energy: -0.147 local terms energy: -132.124908 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -33.843 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: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -512.483175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.483175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.848610 (E_RNA) where: Base-Base interactions energy: -363.023 where: short stacking energy: -153.701 Base-Backbone interact. energy: -0.424 local terms energy: -149.401479 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -43.131 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: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -470.834660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.834660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.978749 (E_RNA) where: Base-Base interactions energy: -312.176 where: short stacking energy: -139.080 Base-Backbone interact. energy: -0.059 local terms energy: -158.743985 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -39.458 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: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -470.976693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.976693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.144968 (E_RNA) where: Base-Base interactions energy: -316.892 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.021 local terms energy: -154.231546 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -471.046737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.046737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.363768 (E_RNA) where: Base-Base interactions energy: -314.935 where: short stacking energy: -139.223 Base-Backbone interact. energy: -0.631 local terms energy: -155.798431 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -39.970 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: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -426.920507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.920507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.199996 (E_RNA) where: Base-Base interactions energy: -287.787 where: short stacking energy: -114.394 Base-Backbone interact. energy: -0.414 local terms energy: -138.999166 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -31.767 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -419.868662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.868662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.397506 (E_RNA) where: Base-Base interactions energy: -277.027 where: short stacking energy: -118.530 Base-Backbone interact. energy: -0.086 local terms energy: -143.285063 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -423.330036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.330036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.665956 (E_RNA) where: Base-Base interactions energy: -288.137 where: short stacking energy: -117.326 Base-Backbone interact. energy: -0.546 local terms energy: -134.982659 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -415.841538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.841538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.977226 (E_RNA) where: Base-Base interactions energy: -278.137 where: short stacking energy: -127.802 Base-Backbone interact. energy: -2.228 local terms energy: -135.612599 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -393.007681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.007681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.392646 (E_RNA) where: Base-Base interactions energy: -268.772 where: short stacking energy: -108.646 Base-Backbone interact. energy: -0.198 local terms energy: -124.422800 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -394.691831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.691831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.440984 (E_RNA) where: Base-Base interactions energy: -274.423 where: short stacking energy: -110.491 Base-Backbone interact. energy: 0.278 local terms energy: -121.295612 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -506.208160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.208160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.849459 (E_RNA) where: Base-Base interactions energy: -346.308 where: short stacking energy: -139.715 Base-Backbone interact. energy: -0.415 local terms energy: -160.126496 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -472.767609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.767609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.349797 (E_RNA) where: Base-Base interactions energy: -313.495 where: short stacking energy: -143.378 Base-Backbone interact. energy: -0.233 local terms energy: -159.621097 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -460.003404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.003404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.182275 (E_RNA) where: Base-Base interactions energy: -307.041 where: short stacking energy: -137.122 Base-Backbone interact. energy: -0.197 local terms energy: -152.944593 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -41.021 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: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -450.280647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.280647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.280647 (E_RNA) where: Base-Base interactions energy: -317.820 where: short stacking energy: -141.693 Base-Backbone interact. energy: -0.371 local terms energy: -132.089329 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -36.255 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: 275 Temperature: 1.100000 Total energy: -433.347338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.347338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.575585 (E_RNA) where: Base-Base interactions energy: -294.176 where: short stacking energy: -126.668 Base-Backbone interact. energy: -0.261 local terms energy: -139.139366 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -32.081 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: 6 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -425.843603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.843603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.022927 (E_RNA) where: Base-Base interactions energy: -296.252 where: short stacking energy: -123.780 Base-Backbone interact. energy: -0.562 local terms energy: -129.208663 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -415.756829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.756829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.324528 (E_RNA) where: Base-Base interactions energy: -277.260 where: short stacking energy: -114.463 Base-Backbone interact. energy: -0.377 local terms energy: -138.687493 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -33.387 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: 275 Temperature: 1.250000 Total energy: -417.086619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.086619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.873613 (E_RNA) where: Base-Base interactions energy: -273.238 where: short stacking energy: -125.852 Base-Backbone interact. energy: -0.335 local terms energy: -144.300466 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -402.533989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.533989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.215168 (E_RNA) where: Base-Base interactions energy: -282.368 where: short stacking energy: -119.874 Base-Backbone interact. energy: -0.290 local terms energy: -123.557052 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -404.823992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.823992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.972656 (E_RNA) where: Base-Base interactions energy: -266.261 where: short stacking energy: -104.477 Base-Backbone interact. energy: -0.532 local terms energy: -138.180254 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -34.489 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: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -516.776001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.776001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.926369 (E_RNA) where: Base-Base interactions energy: -356.077 where: short stacking energy: -155.023 Base-Backbone interact. energy: 0.100 local terms energy: -160.949015 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -483.771975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.771975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.097701 (E_RNA) where: Base-Base interactions energy: -321.233 where: short stacking energy: -149.869 Base-Backbone interact. energy: -0.033 local terms energy: -162.831578 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -458.937115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.937115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.227317 (E_RNA) where: Base-Base interactions energy: -297.289 where: short stacking energy: -132.948 Base-Backbone interact. energy: -1.690 local terms energy: -160.248181 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -38.553 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: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -447.500105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.500105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.502499 (E_RNA) where: Base-Base interactions energy: -302.827 where: short stacking energy: -131.348 Base-Backbone interact. energy: 0.056 local terms energy: -144.732342 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -37.097 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: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -434.362790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.362790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.506198 (E_RNA) where: Base-Base interactions energy: -303.215 where: short stacking energy: -131.793 Base-Backbone interact. energy: 0.051 local terms energy: -131.342602 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -36.680 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: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -418.032542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.032542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.365555 (E_RNA) where: Base-Base interactions energy: -292.429 where: short stacking energy: -121.269 Base-Backbone interact. energy: -0.015 local terms energy: -125.921805 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -36.126 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: 276 Temperature: 1.200000 Total energy: -429.039975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.039975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.320618 (E_RNA) where: Base-Base interactions energy: -292.964 where: short stacking energy: -129.559 Base-Backbone interact. energy: -0.045 local terms energy: -136.311659 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -37.981 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: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -397.537282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.537282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.920753 (E_RNA) where: Base-Base interactions energy: -265.498 where: short stacking energy: -102.448 Base-Backbone interact. energy: 0.004 local terms energy: -132.427094 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -30.215 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: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -401.678287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.678287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.243543 (E_RNA) where: Base-Base interactions energy: -275.212 where: short stacking energy: -118.345 Base-Backbone interact. energy: 2.171 local terms energy: -129.202479 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -370.094935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.094935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.453405 (E_RNA) where: Base-Base interactions energy: -254.764 where: short stacking energy: -112.019 Base-Backbone interact. energy: -0.277 local terms energy: -115.412468 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -29.741 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: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -518.027471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.027471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.212484 (E_RNA) where: Base-Base interactions energy: -352.313 where: short stacking energy: -153.634 Base-Backbone interact. energy: -0.721 local terms energy: -165.178543 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -471.704275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.704275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.346203 (E_RNA) where: Base-Base interactions energy: -311.898 where: short stacking energy: -142.442 Base-Backbone interact. energy: -0.073 local terms energy: -160.374355 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -467.131915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.131915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.239388 (E_RNA) where: Base-Base interactions energy: -310.380 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.627 local terms energy: -156.232018 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -448.883744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.883744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.270955 (E_RNA) where: Base-Base interactions energy: -301.777 where: short stacking energy: -121.919 Base-Backbone interact. energy: -0.028 local terms energy: -147.466208 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -434.810844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.810844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.450167 (E_RNA) where: Base-Base interactions energy: -294.962 where: short stacking energy: -129.936 Base-Backbone interact. energy: -1.192 local terms energy: -139.295985 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -412.618533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.618533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.107689 (E_RNA) where: Base-Base interactions energy: -286.273 where: short stacking energy: -113.268 Base-Backbone interact. energy: -0.369 local terms energy: -126.464964 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -421.805372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.805372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.019372 (E_RNA) where: Base-Base interactions energy: -298.210 where: short stacking energy: -127.876 Base-Backbone interact. energy: -0.118 local terms energy: -123.691559 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -34.879 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: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -425.013671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.013671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.256468 (E_RNA) where: Base-Base interactions energy: -294.803 where: short stacking energy: -122.201 Base-Backbone interact. energy: 2.257 local terms energy: -132.711081 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -32.307 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: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -411.392505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.392505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.603142 (E_RNA) where: Base-Base interactions energy: -278.862 where: short stacking energy: -123.688 Base-Backbone interact. energy: -0.069 local terms energy: -133.672436 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -40.324 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: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -409.146769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.146769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.374146 (E_RNA) where: Base-Base interactions energy: -279.449 where: short stacking energy: -108.402 Base-Backbone interact. energy: -0.752 local terms energy: -129.173663 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -22.824 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: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -522.283352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.283352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.430681 (E_RNA) where: Base-Base interactions energy: -358.571 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.293 local terms energy: -163.566076 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -47.697 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: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -489.008562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.008562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.128369 (E_RNA) where: Base-Base interactions energy: -325.977 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.073 local terms energy: -163.078686 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -44.443 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: -486.292388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.292388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.593265 (E_RNA) where: Base-Base interactions energy: -328.677 where: short stacking energy: -146.573 Base-Backbone interact. energy: -0.002 local terms energy: -157.913384 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -466.058379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.058379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.168474 (E_RNA) where: Base-Base interactions energy: -318.990 where: short stacking energy: -150.923 Base-Backbone interact. energy: -0.487 local terms energy: -146.691876 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -438.203202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.203202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.733341 (E_RNA) where: Base-Base interactions energy: -297.837 where: short stacking energy: -135.739 Base-Backbone interact. energy: 0.151 local terms energy: -141.047055 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -37.324 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: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -428.473707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.473707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.031195 (E_RNA) where: Base-Base interactions energy: -298.729 where: short stacking energy: -134.993 Base-Backbone interact. energy: -0.194 local terms energy: -130.108422 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -427.075373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.075373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.282699 (E_RNA) where: Base-Base interactions energy: -291.569 where: short stacking energy: -124.559 Base-Backbone interact. energy: 0.601 local terms energy: -136.314422 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -31.755 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: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -406.485883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.485883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.826480 (E_RNA) where: Base-Base interactions energy: -273.871 where: short stacking energy: -125.823 Base-Backbone interact. energy: -0.612 local terms energy: -133.343159 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -38.243 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: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -420.047544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.047544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.858305 (E_RNA) where: Base-Base interactions energy: -282.593 where: short stacking energy: -120.114 Base-Backbone interact. energy: -0.272 local terms energy: -137.993767 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -385.677115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.677115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.196234 (E_RNA) where: Base-Base interactions energy: -263.870 where: short stacking energy: -112.819 Base-Backbone interact. energy: -1.312 local terms energy: -121.013704 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -30.624 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: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -515.168450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.168450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.190284 (E_RNA) where: Base-Base interactions energy: -355.723 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.704 local terms energy: -158.763959 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -43.663 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: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -483.337434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.337434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.733773 (E_RNA) where: Base-Base interactions energy: -326.556 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.004 local terms energy: -157.173708 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.940 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: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -459.294342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.294342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.673752 (E_RNA) where: Base-Base interactions energy: -300.180 where: short stacking energy: -139.150 Base-Backbone interact. energy: -0.035 local terms energy: -159.458103 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -460.944415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.944415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.246749 (E_RNA) where: Base-Base interactions energy: -311.481 where: short stacking energy: -138.470 Base-Backbone interact. energy: 0.098 local terms energy: -149.864071 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -38.008 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: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -435.048776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.048776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.682546 (E_RNA) where: Base-Base interactions energy: -300.740 where: short stacking energy: -122.485 Base-Backbone interact. energy: -0.020 local terms energy: -134.922158 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -36.415 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: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -432.340670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.340670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.548972 (E_RNA) where: Base-Base interactions energy: -291.566 where: short stacking energy: -125.779 Base-Backbone interact. energy: -0.878 local terms energy: -140.104228 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -438.595869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.595869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.370148 (E_RNA) where: Base-Base interactions energy: -290.290 where: short stacking energy: -125.282 Base-Backbone interact. energy: -0.820 local terms energy: -148.260555 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -416.151185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.151185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.245390 (E_RNA) where: Base-Base interactions energy: -279.749 where: short stacking energy: -129.640 Base-Backbone interact. energy: -0.068 local terms energy: -136.429153 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -39.089 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: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -417.642203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.642203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.991636 (E_RNA) where: Base-Base interactions energy: -291.626 where: short stacking energy: -125.030 Base-Backbone interact. energy: -0.490 local terms energy: -125.875808 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -36.006 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: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -396.841820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.841820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.252344 (E_RNA) where: Base-Base interactions energy: -274.346 where: short stacking energy: -108.105 Base-Backbone interact. energy: -0.288 local terms energy: -122.618827 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -26.199 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: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -515.260068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.260068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.410358 (E_RNA) where: Base-Base interactions energy: -349.720 where: short stacking energy: -149.284 Base-Backbone interact. energy: -0.467 local terms energy: -165.223118 where: bonds (distance) C4'-P energy: -32.253 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -490.677259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.677259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.890624 (E_RNA) where: Base-Base interactions energy: -329.443 where: short stacking energy: -148.091 Base-Backbone interact. energy: -0.695 local terms energy: -160.752014 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -475.200215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.200215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.167882 (E_RNA) where: Base-Base interactions energy: -320.315 where: short stacking energy: -153.628 Base-Backbone interact. energy: -0.576 local terms energy: -155.276433 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -443.690334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.690334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.780854 (E_RNA) where: Base-Base interactions energy: -300.936 where: short stacking energy: -137.334 Base-Backbone interact. energy: -0.092 local terms energy: -142.752624 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -38.946 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: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -440.593227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.593227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.190888 (E_RNA) where: Base-Base interactions energy: -291.942 where: short stacking energy: -124.739 Base-Backbone interact. energy: 0.160 local terms energy: -149.409433 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -425.573528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.573528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.169734 (E_RNA) where: Base-Base interactions energy: -293.744 where: short stacking energy: -126.426 Base-Backbone interact. energy: -0.257 local terms energy: -132.168860 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -405.683729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.683729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.963753 (E_RNA) where: Base-Base interactions energy: -272.765 where: short stacking energy: -114.541 Base-Backbone interact. energy: 0.471 local terms energy: -133.670473 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -37.766 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: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -399.376485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.376485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.745215 (E_RNA) where: Base-Base interactions energy: -273.934 where: short stacking energy: -112.573 Base-Backbone interact. energy: 4.091 local terms energy: -129.902498 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -414.536790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.536790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.463950 (E_RNA) where: Base-Base interactions energy: -283.113 where: short stacking energy: -124.478 Base-Backbone interact. energy: -1.787 local terms energy: -130.563906 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -31.423 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: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -398.974972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.974972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.658424 (E_RNA) where: Base-Base interactions energy: -278.181 where: short stacking energy: -115.130 Base-Backbone interact. energy: -0.429 local terms energy: -121.048324 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -506.103850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.103850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.245371 (E_RNA) where: Base-Base interactions energy: -345.151 where: short stacking energy: -146.040 Base-Backbone interact. energy: -0.045 local terms energy: -161.049186 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -491.264048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.264048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.397040 (E_RNA) where: Base-Base interactions energy: -327.329 where: short stacking energy: -144.853 Base-Backbone interact. energy: -0.004 local terms energy: -164.064235 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -41.280 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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -481.170245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.170245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.498725 (E_RNA) where: Base-Base interactions energy: -325.670 where: short stacking energy: -144.410 Base-Backbone interact. energy: -0.007 local terms energy: -155.821785 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -45.390 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: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -429.810692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.810692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.868560 (E_RNA) where: Base-Base interactions energy: -285.576 where: short stacking energy: -122.367 Base-Backbone interact. energy: -0.183 local terms energy: -144.110400 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -37.493 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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -442.179421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.179421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.825804 (E_RNA) where: Base-Base interactions energy: -303.576 where: short stacking energy: -137.358 Base-Backbone interact. energy: -0.030 local terms energy: -139.219443 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -428.210294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.210294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.602074 (E_RNA) where: Base-Base interactions energy: -290.863 where: short stacking energy: -120.989 Base-Backbone interact. energy: -0.964 local terms energy: -136.775370 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -33.251 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: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -400.564912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.564912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.029485 (E_RNA) where: Base-Base interactions energy: -263.600 where: short stacking energy: -115.570 Base-Backbone interact. energy: -0.824 local terms energy: -136.605076 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -24.071 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -409.126885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.126885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.271436 (E_RNA) where: Base-Base interactions energy: -269.684 where: short stacking energy: -119.607 Base-Backbone interact. energy: -0.531 local terms energy: -139.055851 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -400.379368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.379368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.912643 (E_RNA) where: Base-Base interactions energy: -281.600 where: short stacking energy: -111.917 Base-Backbone interact. energy: -0.593 local terms energy: -118.719665 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -29.650 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: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -404.868803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.868803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.267154 (E_RNA) where: Base-Base interactions energy: -276.767 where: short stacking energy: -124.258 Base-Backbone interact. energy: -0.619 local terms energy: -127.881370 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -37.170 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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -506.535553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.535553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.787001 (E_RNA) where: Base-Base interactions energy: -343.870 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.096 local terms energy: -162.820400 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -42.838 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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -485.750750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.750750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.849221 (E_RNA) where: Base-Base interactions energy: -332.529 where: short stacking energy: -149.635 Base-Backbone interact. energy: -0.016 local terms energy: -153.304447 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -40.998 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: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -450.476158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.476158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.644231 (E_RNA) where: Base-Base interactions energy: -305.475 where: short stacking energy: -137.700 Base-Backbone interact. energy: -0.556 local terms energy: -144.613158 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -461.362858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.362858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.424700 (E_RNA) where: Base-Base interactions energy: -312.542 where: short stacking energy: -147.809 Base-Backbone interact. energy: -0.863 local terms energy: -148.019254 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -41.302 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: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -457.917161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.917161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.383211 (E_RNA) where: Base-Base interactions energy: -315.680 where: short stacking energy: -133.658 Base-Backbone interact. energy: 0.241 local terms energy: -142.944067 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -34.779 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: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -447.960342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.960342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.071840 (E_RNA) where: Base-Base interactions energy: -303.320 where: short stacking energy: -135.916 Base-Backbone interact. energy: -0.242 local terms energy: -144.510254 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -44.737 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: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -431.056541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.056541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.699030 (E_RNA) where: Base-Base interactions energy: -297.685 where: short stacking energy: -131.213 Base-Backbone interact. energy: -0.953 local terms energy: -133.060598 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -33.245 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: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -399.804599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.804599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.413754 (E_RNA) where: Base-Base interactions energy: -276.869 where: short stacking energy: -108.442 Base-Backbone interact. energy: -0.496 local terms energy: -123.049194 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -401.819540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.819540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.963901 (E_RNA) where: Base-Base interactions energy: -285.444 where: short stacking energy: -116.953 Base-Backbone interact. energy: 0.463 local terms energy: -116.982838 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -390.537005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.537005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.902927 (E_RNA) where: Base-Base interactions energy: -270.115 where: short stacking energy: -124.823 Base-Backbone interact. energy: -0.424 local terms energy: -120.363422 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -500.421633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.421633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.484132 (E_RNA) where: Base-Base interactions energy: -346.648 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.606 local terms energy: -153.230677 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -41.842 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -494.285136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.285136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.484983 (E_RNA) where: Base-Base interactions energy: -336.204 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.593 local terms energy: -157.688439 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -466.865634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.865634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.314430 (E_RNA) where: Base-Base interactions energy: -319.740 where: short stacking energy: -143.634 Base-Backbone interact. energy: -0.562 local terms energy: -147.011774 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -462.747067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.747067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.782945 (E_RNA) where: Base-Base interactions energy: -318.678 where: short stacking energy: -147.804 Base-Backbone interact. energy: -1.095 local terms energy: -143.009470 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -43.855 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -444.374570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.374570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.618504 (E_RNA) where: Base-Base interactions energy: -307.541 where: short stacking energy: -142.709 Base-Backbone interact. energy: -0.079 local terms energy: -136.997532 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -441.610773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.610773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.788755 (E_RNA) where: Base-Base interactions energy: -300.622 where: short stacking energy: -137.807 Base-Backbone interact. energy: -0.720 local terms energy: -140.447468 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -36.127 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: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -426.761736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.761736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.872117 (E_RNA) where: Base-Base interactions energy: -296.474 where: short stacking energy: -132.825 Base-Backbone interact. energy: -0.199 local terms energy: -130.198270 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -37.465 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: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -396.689177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.689177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.172750 (E_RNA) where: Base-Base interactions energy: -270.040 where: short stacking energy: -113.912 Base-Backbone interact. energy: -0.059 local terms energy: -127.074658 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -26.963 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: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -387.611100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.611100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.810838 (E_RNA) where: Base-Base interactions energy: -282.522 where: short stacking energy: -116.248 Base-Backbone interact. energy: -0.107 local terms energy: -105.182061 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -24.872 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: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -386.287138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.287138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.674681 (E_RNA) where: Base-Base interactions energy: -266.917 where: short stacking energy: -102.253 Base-Backbone interact. energy: -2.054 local terms energy: -117.703470 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -497.782928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.782928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.948663 (E_RNA) where: Base-Base interactions energy: -330.516 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.125 local terms energy: -167.308119 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -44.957 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: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -498.267884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.267884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.503071 (E_RNA) where: Base-Base interactions energy: -341.082 where: short stacking energy: -145.498 Base-Backbone interact. energy: -0.662 local terms energy: -156.758982 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -44.736 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -470.212581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.212581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.602660 (E_RNA) where: Base-Base interactions energy: -314.488 where: short stacking energy: -150.023 Base-Backbone interact. energy: -0.633 local terms energy: -155.481385 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -41.509 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: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -453.386729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.386729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.606786 (E_RNA) where: Base-Base interactions energy: -302.241 where: short stacking energy: -132.931 Base-Backbone interact. energy: -0.327 local terms energy: -151.038205 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -39.499 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: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -440.756336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.756336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.160068 (E_RNA) where: Base-Base interactions energy: -308.970 where: short stacking energy: -136.050 Base-Backbone interact. energy: -0.115 local terms energy: -132.074934 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -432.189198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.189198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.556341 (E_RNA) where: Base-Base interactions energy: -297.023 where: short stacking energy: -127.436 Base-Backbone interact. energy: -0.583 local terms energy: -134.950166 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -418.413224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.413224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.721952 (E_RNA) where: Base-Base interactions energy: -286.914 where: short stacking energy: -125.027 Base-Backbone interact. energy: -0.245 local terms energy: -131.562760 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -401.699690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.699690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.122275 (E_RNA) where: Base-Base interactions energy: -265.396 where: short stacking energy: -112.640 Base-Backbone interact. energy: -0.631 local terms energy: -136.094963 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -29.098 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: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -399.196915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.196915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.472706 (E_RNA) where: Base-Base interactions energy: -264.146 where: short stacking energy: -116.805 Base-Backbone interact. energy: -0.044 local terms energy: -135.282667 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -36.197 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: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -386.176276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.176276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.746361 (E_RNA) where: Base-Base interactions energy: -259.888 where: short stacking energy: -113.098 Base-Backbone interact. energy: -0.077 local terms energy: -126.781648 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -34.244 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: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -493.839892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.839892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.857346 (E_RNA) where: Base-Base interactions energy: -331.761 where: short stacking energy: -151.671 Base-Backbone interact. energy: -0.262 local terms energy: -161.834789 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -42.277 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: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -489.969440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.969440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.105924 (E_RNA) where: Base-Base interactions energy: -324.746 where: short stacking energy: -150.607 Base-Backbone interact. energy: -0.144 local terms energy: -165.215355 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -45.695 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: 285 Temperature: 1.000000 Total energy: -498.801378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.801378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.857007 (E_RNA) where: Base-Base interactions energy: -338.738 where: short stacking energy: -137.528 Base-Backbone interact. energy: -0.946 local terms energy: -159.173284 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -41.409 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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -470.826038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.826038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.970281 (E_RNA) where: Base-Base interactions energy: -328.557 where: short stacking energy: -147.004 Base-Backbone interact. energy: -0.728 local terms energy: -141.685655 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -416.977458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.977458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.207540 (E_RNA) where: Base-Base interactions energy: -278.635 where: short stacking energy: -111.844 Base-Backbone interact. energy: -0.199 local terms energy: -138.372863 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -424.807230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.807230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.116287 (E_RNA) where: Base-Base interactions energy: -284.238 where: short stacking energy: -129.410 Base-Backbone interact. energy: 0.229 local terms energy: -141.107072 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -420.735252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.735252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.002854 (E_RNA) where: Base-Base interactions energy: -283.806 where: short stacking energy: -129.342 Base-Backbone interact. energy: -0.078 local terms energy: -137.118442 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -414.286654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.286654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.492913 (E_RNA) where: Base-Base interactions energy: -286.220 where: short stacking energy: -118.272 Base-Backbone interact. energy: 1.853 local terms energy: -130.125602 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -30.164 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: 285 Temperature: 1.300000 Total energy: -403.558229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.558229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.667211 (E_RNA) where: Base-Base interactions energy: -289.278 where: short stacking energy: -120.239 Base-Backbone interact. energy: 0.451 local terms energy: -114.839850 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -31.558 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -399.878116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.878116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.305147 (E_RNA) where: Base-Base interactions energy: -279.207 where: short stacking energy: -108.822 Base-Backbone interact. energy: 2.543 local terms energy: -123.641099 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -26.204 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: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -490.399789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.399789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.571026 (E_RNA) where: Base-Base interactions energy: -332.562 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.395 local terms energy: -157.614250 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -44.018 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: 286 Temperature: 0.950000 Total energy: -490.553005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.553005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.670915 (E_RNA) where: Base-Base interactions energy: -324.085 where: short stacking energy: -157.661 Base-Backbone interact. energy: -0.666 local terms energy: -165.919716 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -45.506 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: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -468.998919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.998919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.125203 (E_RNA) where: Base-Base interactions energy: -311.223 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.675 local terms energy: -157.227703 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -469.971552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.971552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.333075 (E_RNA) where: Base-Base interactions energy: -321.594 where: short stacking energy: -140.347 Base-Backbone interact. energy: -0.118 local terms energy: -148.620345 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -442.651690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.651690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.715993 (E_RNA) where: Base-Base interactions energy: -305.810 where: short stacking energy: -141.798 Base-Backbone interact. energy: -0.629 local terms energy: -136.277081 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -39.656 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: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -429.140413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.140413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.645331 (E_RNA) where: Base-Base interactions energy: -291.997 where: short stacking energy: -136.203 Base-Backbone interact. energy: -0.074 local terms energy: -137.574524 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -422.988494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.988494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.097460 (E_RNA) where: Base-Base interactions energy: -297.273 where: short stacking energy: -134.311 Base-Backbone interact. energy: 2.254 local terms energy: -128.078616 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -35.806 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: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -405.291187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.291187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.703658 (E_RNA) where: Base-Base interactions energy: -280.055 where: short stacking energy: -115.076 Base-Backbone interact. energy: -0.483 local terms energy: -125.166328 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -25.970 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: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -400.654791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.654791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.831015 (E_RNA) where: Base-Base interactions energy: -285.987 where: short stacking energy: -122.354 Base-Backbone interact. energy: 0.570 local terms energy: -115.413739 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -395.712328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.712328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.146243 (E_RNA) where: Base-Base interactions energy: -271.112 where: short stacking energy: -112.216 Base-Backbone interact. energy: -1.698 local terms energy: -123.336343 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -493.504285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.504285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.640463 (E_RNA) where: Base-Base interactions energy: -327.457 where: short stacking energy: -143.826 Base-Backbone interact. energy: -0.701 local terms energy: -165.482402 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -40.418 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: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -492.244986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.244986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.495366 (E_RNA) where: Base-Base interactions energy: -333.984 where: short stacking energy: -144.461 Base-Backbone interact. energy: -0.138 local terms energy: -158.372888 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -41.793 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -462.365303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.365303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.463061 (E_RNA) where: Base-Base interactions energy: -308.354 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.006 local terms energy: -154.103201 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -467.597784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.597784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.360960 (E_RNA) where: Base-Base interactions energy: -318.867 where: short stacking energy: -138.711 Base-Backbone interact. energy: -0.598 local terms energy: -148.895146 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -40.235 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: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -436.391913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.391913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.682275 (E_RNA) where: Base-Base interactions energy: -297.246 where: short stacking energy: -135.957 Base-Backbone interact. energy: -0.593 local terms energy: -138.842682 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -37.519 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: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -429.338396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.338396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.541108 (E_RNA) where: Base-Base interactions energy: -290.575 where: short stacking energy: -126.299 Base-Backbone interact. energy: -0.660 local terms energy: -139.306358 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -424.510910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.510910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.742687 (E_RNA) where: Base-Base interactions energy: -293.110 where: short stacking energy: -131.844 Base-Backbone interact. energy: -0.235 local terms energy: -131.397436 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -33.593 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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -400.955518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.955518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.227596 (E_RNA) where: Base-Base interactions energy: -281.482 where: short stacking energy: -117.809 Base-Backbone interact. energy: -0.491 local terms energy: -119.254640 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -33.049 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: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -400.820389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.820389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.262379 (E_RNA) where: Base-Base interactions energy: -274.266 where: short stacking energy: -117.282 Base-Backbone interact. energy: 0.200 local terms energy: -127.196597 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -27.153 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: 10, replica: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -387.783186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.783186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.239896 (E_RNA) where: Base-Base interactions energy: -279.340 where: short stacking energy: -120.301 Base-Backbone interact. energy: 0.563 local terms energy: -109.463377 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -27.249 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: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -501.551677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.551677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.718973 (E_RNA) where: Base-Base interactions energy: -344.153 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.247 local terms energy: -157.319048 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -481.991257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.991257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.250669 (E_RNA) where: Base-Base interactions energy: -324.029 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.821 local terms energy: -157.400777 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -48.864 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: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -469.689109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.689109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.241490 (E_RNA) where: Base-Base interactions energy: -309.799 where: short stacking energy: -139.983 Base-Backbone interact. energy: -0.331 local terms energy: -160.111404 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -42.808 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: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -454.007347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.007347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.381348 (E_RNA) where: Base-Base interactions energy: -309.212 where: short stacking energy: -132.003 Base-Backbone interact. energy: 0.147 local terms energy: -145.316069 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -31.289 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: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -438.872668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.872668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.947302 (E_RNA) where: Base-Base interactions energy: -294.917 where: short stacking energy: -123.488 Base-Backbone interact. energy: -1.239 local terms energy: -142.791857 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -35.764 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: 288 Temperature: 1.150000 Total energy: -431.239201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.239201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.240116 (E_RNA) where: Base-Base interactions energy: -299.647 where: short stacking energy: -129.944 Base-Backbone interact. energy: -0.279 local terms energy: -132.314497 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -429.125541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.125541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.316580 (E_RNA) where: Base-Base interactions energy: -298.269 where: short stacking energy: -123.472 Base-Backbone interact. energy: -0.287 local terms energy: -130.760759 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -36.305 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: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -394.209580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.209580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.779018 (E_RNA) where: Base-Base interactions energy: -277.104 where: short stacking energy: -115.659 Base-Backbone interact. energy: -0.382 local terms energy: -117.292765 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -387.601510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.601510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.085623 (E_RNA) where: Base-Base interactions energy: -264.519 where: short stacking energy: -105.671 Base-Backbone interact. energy: 0.894 local terms energy: -124.461554 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -380.456942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.456942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.016348 (E_RNA) where: Base-Base interactions energy: -257.770 where: short stacking energy: -104.802 Base-Backbone interact. energy: -0.150 local terms energy: -123.096048 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -28.576 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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -509.199532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.199532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.317933 (E_RNA) where: Base-Base interactions energy: -343.921 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.133 local terms energy: -165.263830 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -36.325 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -39.632 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: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -497.147360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.147360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.422813 (E_RNA) where: Base-Base interactions energy: -334.406 where: short stacking energy: -151.444 Base-Backbone interact. energy: 0.235 local terms energy: -163.251860 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -46.297 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: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -495.062461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.062461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.221599 (E_RNA) where: Base-Base interactions energy: -342.859 where: short stacking energy: -144.463 Base-Backbone interact. energy: -0.016 local terms energy: -152.346610 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -443.760363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.760363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.978644 (E_RNA) where: Base-Base interactions energy: -290.831 where: short stacking energy: -130.694 Base-Backbone interact. energy: -0.624 local terms energy: -153.523683 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -452.761018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.761018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.317888 (E_RNA) where: Base-Base interactions energy: -314.038 where: short stacking energy: -129.789 Base-Backbone interact. energy: 0.648 local terms energy: -139.927793 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -431.516213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.516213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.292884 (E_RNA) where: Base-Base interactions energy: -292.079 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.109 local terms energy: -140.104415 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -421.481157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.481157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.938170 (E_RNA) where: Base-Base interactions energy: -288.583 where: short stacking energy: -122.870 Base-Backbone interact. energy: -0.888 local terms energy: -132.467063 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -33.041 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: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -425.809391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.809391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.815482 (E_RNA) where: Base-Base interactions energy: -298.904 where: short stacking energy: -123.993 Base-Backbone interact. energy: -0.618 local terms energy: -126.293593 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -36.222 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: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -411.754426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.754426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.542105 (E_RNA) where: Base-Base interactions energy: -281.515 where: short stacking energy: -116.613 Base-Backbone interact. energy: -0.377 local terms energy: -130.649958 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -31.529 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: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -391.838342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.838342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.079965 (E_RNA) where: Base-Base interactions energy: -282.752 where: short stacking energy: -123.881 Base-Backbone interact. energy: 0.988 local terms energy: -110.315784 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -33.392 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: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -508.908509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.908509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.051547 (E_RNA) where: Base-Base interactions energy: -350.643 where: short stacking energy: -155.420 Base-Backbone interact. energy: -1.346 local terms energy: -157.063309 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.011 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: 290 Temperature: 0.950000 Total energy: -481.976599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.976599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.201841 (E_RNA) where: Base-Base interactions energy: -323.711 where: short stacking energy: -137.241 Base-Backbone interact. energy: -0.432 local terms energy: -158.059310 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -490.562007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.562007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.720860 (E_RNA) where: Base-Base interactions energy: -332.928 where: short stacking energy: -150.131 Base-Backbone interact. energy: -0.016 local terms energy: -157.776809 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -449.842698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.842698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.147027 (E_RNA) where: Base-Base interactions energy: -310.476 where: short stacking energy: -122.450 Base-Backbone interact. energy: -0.735 local terms energy: -138.936280 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -449.786359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.786359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.918191 (E_RNA) where: Base-Base interactions energy: -304.894 where: short stacking energy: -131.939 Base-Backbone interact. energy: -0.493 local terms energy: -144.531133 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -36.647 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: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -440.796258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.796258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.071163 (E_RNA) where: Base-Base interactions energy: -304.795 where: short stacking energy: -138.771 Base-Backbone interact. energy: 2.502 local terms energy: -138.778558 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -39.154 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: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -430.444002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.444002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.739151 (E_RNA) where: Base-Base interactions energy: -301.855 where: short stacking energy: -140.685 Base-Backbone interact. energy: -0.210 local terms energy: -128.674563 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -40.235 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -409.762065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.762065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.196345 (E_RNA) where: Base-Base interactions energy: -281.833 where: short stacking energy: -121.840 Base-Backbone interact. energy: -0.047 local terms energy: -128.316069 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -32.046 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: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -380.154671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.154671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.568186 (E_RNA) where: Base-Base interactions energy: -260.925 where: short stacking energy: -108.538 Base-Backbone interact. energy: -0.587 local terms energy: -119.056117 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -27.165 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: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -404.372228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.372228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.647523 (E_RNA) where: Base-Base interactions energy: -272.460 where: short stacking energy: -122.470 Base-Backbone interact. energy: -1.021 local terms energy: -131.166366 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -29.892 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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -516.913117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.913117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.969486 (E_RNA) where: Base-Base interactions energy: -360.870 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.055 local terms energy: -156.043656 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -46.030 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: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -502.703616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.703616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.816398 (E_RNA) where: Base-Base interactions energy: -354.711 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.794 local terms energy: -147.311766 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -41.023 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: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -448.662750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.662750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.901625 (E_RNA) where: Base-Base interactions energy: -304.621 where: short stacking energy: -136.499 Base-Backbone interact. energy: -0.703 local terms energy: -143.577143 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -37.000 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: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -460.905180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.905180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.803448 (E_RNA) where: Base-Base interactions energy: -308.020 where: short stacking energy: -143.895 Base-Backbone interact. energy: -0.529 local terms energy: -153.254364 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -40.834 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: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -455.259790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.259790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.330935 (E_RNA) where: Base-Base interactions energy: -314.211 where: short stacking energy: -139.923 Base-Backbone interact. energy: 0.955 local terms energy: -142.074407 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -35.805 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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -454.236064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.236064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.284499 (E_RNA) where: Base-Base interactions energy: -301.852 where: short stacking energy: -135.577 Base-Backbone interact. energy: -0.024 local terms energy: -152.408923 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -446.403812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.403812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.711433 (E_RNA) where: Base-Base interactions energy: -307.644 where: short stacking energy: -127.807 Base-Backbone interact. energy: -0.274 local terms energy: -138.794046 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -35.288 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: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -411.343294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.343294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.725986 (E_RNA) where: Base-Base interactions energy: -282.930 where: short stacking energy: -123.481 Base-Backbone interact. energy: 1.222 local terms energy: -130.018175 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -35.571 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: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -400.131019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.131019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.280016 (E_RNA) where: Base-Base interactions energy: -271.775 where: short stacking energy: -107.101 Base-Backbone interact. energy: -0.256 local terms energy: -128.249040 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -26.745 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: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -418.242189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.242189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.487693 (E_RNA) where: Base-Base interactions energy: -297.461 where: short stacking energy: -128.209 Base-Backbone interact. energy: -0.199 local terms energy: -120.827658 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -37.527 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: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -500.845701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.845701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.864584 (E_RNA) where: Base-Base interactions energy: -347.475 where: short stacking energy: -145.962 Base-Backbone interact. energy: 1.187 local terms energy: -154.575968 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -44.389 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: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -511.931762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.931762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.086718 (E_RNA) where: Base-Base interactions energy: -356.549 where: short stacking energy: -159.546 Base-Backbone interact. energy: 0.341 local terms energy: -155.878847 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -474.946536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.946536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.119752 (E_RNA) where: Base-Base interactions energy: -318.996 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.107 local terms energy: -156.016612 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -432.362650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.362650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.526519 (E_RNA) where: Base-Base interactions energy: -288.671 where: short stacking energy: -122.445 Base-Backbone interact. energy: -0.170 local terms energy: -143.685335 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -30.603 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: 292 Temperature: 1.100000 Total energy: -431.751469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.751469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.665010 (E_RNA) where: Base-Base interactions energy: -285.845 where: short stacking energy: -121.498 Base-Backbone interact. energy: 0.331 local terms energy: -147.151379 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -33.127 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -435.517744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.517744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.827093 (E_RNA) where: Base-Base interactions energy: -294.657 where: short stacking energy: -128.300 Base-Backbone interact. energy: -0.590 local terms energy: -140.580174 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -31.577 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -422.279014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.279014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.636511 (E_RNA) where: Base-Base interactions energy: -293.501 where: short stacking energy: -133.698 Base-Backbone interact. energy: -0.275 local terms energy: -128.860999 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -397.803142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.803142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.890327 (E_RNA) where: Base-Base interactions energy: -282.859 where: short stacking energy: -116.621 Base-Backbone interact. energy: -0.622 local terms energy: -114.409849 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -30.143 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: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -403.166839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.166839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.655675 (E_RNA) where: Base-Base interactions energy: -270.101 where: short stacking energy: -113.299 Base-Backbone interact. energy: -1.842 local terms energy: -131.712428 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -390.140060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.140060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.828008 (E_RNA) where: Base-Base interactions energy: -270.918 where: short stacking energy: -119.235 Base-Backbone interact. energy: -1.190 local terms energy: -118.719572 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -506.648026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.648026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.103257 (E_RNA) where: Base-Base interactions energy: -349.000 where: short stacking energy: -144.599 Base-Backbone interact. energy: -0.065 local terms energy: -158.038158 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -43.279 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: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -475.641979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.641979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.781419 (E_RNA) where: Base-Base interactions energy: -323.256 where: short stacking energy: -146.199 Base-Backbone interact. energy: -0.282 local terms energy: -152.242802 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -42.946 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: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -495.638460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.638460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.834451 (E_RNA) where: Base-Base interactions energy: -329.181 where: short stacking energy: -143.590 Base-Backbone interact. energy: -0.024 local terms energy: -166.629169 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -44.038 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: 293 Temperature: 1.050000 Total energy: -462.534092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.534092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.056558 (E_RNA) where: Base-Base interactions energy: -312.641 where: short stacking energy: -133.758 Base-Backbone interact. energy: -0.023 local terms energy: -150.392119 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -437.810204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.810204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.358616 (E_RNA) where: Base-Base interactions energy: -299.881 where: short stacking energy: -141.700 Base-Backbone interact. energy: -0.035 local terms energy: -138.442503 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -442.395586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.395586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.876696 (E_RNA) where: Base-Base interactions energy: -296.333 where: short stacking energy: -128.394 Base-Backbone interact. energy: 0.944 local terms energy: -147.488086 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -37.495 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: 293 Temperature: 1.200000 Total energy: -417.771775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.771775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.121957 (E_RNA) where: Base-Base interactions energy: -289.108 where: short stacking energy: -123.703 Base-Backbone interact. energy: 1.412 local terms energy: -130.426384 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -36.124 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: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -408.447072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.447072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.556519 (E_RNA) where: Base-Base interactions energy: -287.612 where: short stacking energy: -114.776 Base-Backbone interact. energy: -0.324 local terms energy: -120.620018 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -23.915 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: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -397.930375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.930375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.236729 (E_RNA) where: Base-Base interactions energy: -280.487 where: short stacking energy: -113.041 Base-Backbone interact. energy: -0.535 local terms energy: -117.214591 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -31.488 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: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -387.839736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.839736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.879454 (E_RNA) where: Base-Base interactions energy: -262.953 where: short stacking energy: -104.080 Base-Backbone interact. energy: -0.096 local terms energy: -124.830693 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -24.781 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: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -491.710852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.710852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.049608 (E_RNA) where: Base-Base interactions energy: -339.714 where: short stacking energy: -151.952 Base-Backbone interact. energy: -0.179 local terms energy: -152.157050 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -41.212 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: 294 Temperature: 0.950000 Total energy: -486.872764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.872764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.913299 (E_RNA) where: Base-Base interactions energy: -333.207 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.115 local terms energy: -153.590702 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -40.928 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: 294 Temperature: 1.000000 Total energy: -494.326484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.326484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.821185 (E_RNA) where: Base-Base interactions energy: -344.187 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.109 local terms energy: -150.524564 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -450.068482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.068482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.780360 (E_RNA) where: Base-Base interactions energy: -301.012 where: short stacking energy: -132.275 Base-Backbone interact. energy: -0.604 local terms energy: -149.163736 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -39.725 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: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -442.680957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.680957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.072245 (E_RNA) where: Base-Base interactions energy: -304.638 where: short stacking energy: -135.805 Base-Backbone interact. energy: -1.764 local terms energy: -136.670490 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -436.848561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.848561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.006893 (E_RNA) where: Base-Base interactions energy: -295.384 where: short stacking energy: -138.426 Base-Backbone interact. energy: 6.313 local terms energy: -147.935885 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -38.276 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: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -447.351493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.351493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.779612 (E_RNA) where: Base-Base interactions energy: -296.875 where: short stacking energy: -137.882 Base-Backbone interact. energy: -0.115 local terms energy: -150.789723 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -40.820 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: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -414.653770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.653770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.211443 (E_RNA) where: Base-Base interactions energy: -285.805 where: short stacking energy: -122.997 Base-Backbone interact. energy: -1.360 local terms energy: -128.046262 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -402.198683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.198683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.315335 (E_RNA) where: Base-Base interactions energy: -286.303 where: short stacking energy: -116.476 Base-Backbone interact. energy: -0.548 local terms energy: -115.464003 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -27.322 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: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -395.108054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.108054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.277349 (E_RNA) where: Base-Base interactions energy: -278.337 where: short stacking energy: -113.663 Base-Backbone interact. energy: -0.266 local terms energy: -116.674383 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -503.242326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.242326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.586510 (E_RNA) where: Base-Base interactions energy: -335.747 where: short stacking energy: -160.631 Base-Backbone interact. energy: -1.267 local terms energy: -166.572543 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -44.731 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: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -501.277894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.277894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.681180 (E_RNA) where: Base-Base interactions energy: -342.577 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.396 local terms energy: -158.707416 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -44.954 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: 295 Temperature: 1.000000 Total energy: -489.675759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.675759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.051627 (E_RNA) where: Base-Base interactions energy: -324.288 where: short stacking energy: -151.764 Base-Backbone interact. energy: -0.007 local terms energy: -165.756065 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -450.349606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.349606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.582832 (E_RNA) where: Base-Base interactions energy: -296.758 where: short stacking energy: -126.229 Base-Backbone interact. energy: -0.206 local terms energy: -153.618703 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -36.615 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: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -443.272814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.272814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.671953 (E_RNA) where: Base-Base interactions energy: -284.988 where: short stacking energy: -123.733 Base-Backbone interact. energy: -0.116 local terms energy: -158.568081 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -443.576666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.576666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.897662 (E_RNA) where: Base-Base interactions energy: -312.055 where: short stacking energy: -131.889 Base-Backbone interact. energy: -1.223 local terms energy: -130.620141 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -415.899201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.899201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.105529 (E_RNA) where: Base-Base interactions energy: -284.949 where: short stacking energy: -116.939 Base-Backbone interact. energy: 2.102 local terms energy: -133.258712 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -426.324484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.324484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.554893 (E_RNA) where: Base-Base interactions energy: -292.708 where: short stacking energy: -134.479 Base-Backbone interact. energy: -0.055 local terms energy: -133.792185 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -397.595941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.595941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.387756 (E_RNA) where: Base-Base interactions energy: -270.187 where: short stacking energy: -111.052 Base-Backbone interact. energy: 0.585 local terms energy: -128.785022 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -397.641112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.641112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.077302 (E_RNA) where: Base-Base interactions energy: -278.774 where: short stacking energy: -119.318 Base-Backbone interact. energy: 1.272 local terms energy: -120.575437 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -30.731 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: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -501.795374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.795374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.837875 (E_RNA) where: Base-Base interactions energy: -334.061 where: short stacking energy: -144.853 Base-Backbone interact. energy: 0.070 local terms energy: -167.846836 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -44.093 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: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -507.199165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.199165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.342340 (E_RNA) where: Base-Base interactions energy: -357.691 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.352 local terms energy: -149.299462 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -485.915212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.915212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.088223 (E_RNA) where: Base-Base interactions energy: -323.055 where: short stacking energy: -149.915 Base-Backbone interact. energy: -0.146 local terms energy: -162.886625 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -461.389849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.389849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.427545 (E_RNA) where: Base-Base interactions energy: -311.014 where: short stacking energy: -135.346 Base-Backbone interact. energy: 0.376 local terms energy: -150.790069 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -37.104 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: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -447.938840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.938840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.489586 (E_RNA) where: Base-Base interactions energy: -294.902 where: short stacking energy: -138.823 Base-Backbone interact. energy: -0.662 local terms energy: -152.925571 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -416.309880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.309880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.727959 (E_RNA) where: Base-Base interactions energy: -287.065 where: short stacking energy: -112.354 Base-Backbone interact. energy: -0.687 local terms energy: -128.976038 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -408.438947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.438947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.057835 (E_RNA) where: Base-Base interactions energy: -290.926 where: short stacking energy: -123.130 Base-Backbone interact. energy: 0.345 local terms energy: -118.477430 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -30.529 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -411.652024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.652024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.078060 (E_RNA) where: Base-Base interactions energy: -279.029 where: short stacking energy: -121.522 Base-Backbone interact. energy: -0.959 local terms energy: -132.090149 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -30.852 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: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -421.104813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.104813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.574382 (E_RNA) where: Base-Base interactions energy: -285.610 where: short stacking energy: -126.696 Base-Backbone interact. energy: -0.102 local terms energy: -135.862187 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -37.338 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: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -382.978317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.978317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.798507 (E_RNA) where: Base-Base interactions energy: -261.328 where: short stacking energy: -108.657 Base-Backbone interact. energy: -0.374 local terms energy: -122.097100 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -520.153336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.153336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.237526 (E_RNA) where: Base-Base interactions energy: -367.158 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.081 local terms energy: -152.998207 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -496.037598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.037598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.322820 (E_RNA) where: Base-Base interactions energy: -330.140 where: short stacking energy: -157.834 Base-Backbone interact. energy: -0.005 local terms energy: -166.177407 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -494.362521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.362521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.578413 (E_RNA) where: Base-Base interactions energy: -343.536 where: short stacking energy: -155.208 Base-Backbone interact. energy: 1.070 local terms energy: -152.112512 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -448.531572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.531572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.589899 (E_RNA) where: Base-Base interactions energy: -302.859 where: short stacking energy: -130.249 Base-Backbone interact. energy: -0.140 local terms energy: -145.590371 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -38.701 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: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -437.971956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.971956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.166200 (E_RNA) where: Base-Base interactions energy: -290.658 where: short stacking energy: -126.820 Base-Backbone interact. energy: -0.386 local terms energy: -147.122074 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -32.877 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: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -419.901140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.901140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.050428 (E_RNA) where: Base-Base interactions energy: -295.954 where: short stacking energy: -125.821 Base-Backbone interact. energy: -0.838 local terms energy: -123.258874 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -414.719188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.719188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.023376 (E_RNA) where: Base-Base interactions energy: -280.731 where: short stacking energy: -112.045 Base-Backbone interact. energy: -0.016 local terms energy: -134.276437 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -29.022 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: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -420.469539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.469539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.802076 (E_RNA) where: Base-Base interactions energy: -281.210 where: short stacking energy: -122.425 Base-Backbone interact. energy: -0.039 local terms energy: -139.552928 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -390.810711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.810711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.027004 (E_RNA) where: Base-Base interactions energy: -249.866 where: short stacking energy: -106.878 Base-Backbone interact. energy: -0.464 local terms energy: -141.696722 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -30.511 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -366.534043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.534043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.903018 (E_RNA) where: Base-Base interactions energy: -258.755 where: short stacking energy: -102.341 Base-Backbone interact. energy: 3.547 local terms energy: -111.695373 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -22.789 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: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -512.349429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.349429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.407299 (E_RNA) where: Base-Base interactions energy: -350.482 where: short stacking energy: -149.485 Base-Backbone interact. energy: -0.334 local terms energy: -161.591114 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -45.974 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: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -482.008569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.008569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.476744 (E_RNA) where: Base-Base interactions energy: -320.571 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.019 local terms energy: -161.886918 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -484.796478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.796478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.047837 (E_RNA) where: Base-Base interactions energy: -320.225 where: short stacking energy: -154.983 Base-Backbone interact. energy: 0.201 local terms energy: -165.024025 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -448.316955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.316955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.575867 (E_RNA) where: Base-Base interactions energy: -308.391 where: short stacking energy: -124.584 Base-Backbone interact. energy: -0.356 local terms energy: -139.828350 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -431.669237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.669237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.809424 (E_RNA) where: Base-Base interactions energy: -293.295 where: short stacking energy: -126.659 Base-Backbone interact. energy: -1.098 local terms energy: -137.416386 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -438.930479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.930479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.247437 (E_RNA) where: Base-Base interactions energy: -300.887 where: short stacking energy: -133.275 Base-Backbone interact. energy: 0.297 local terms energy: -138.657640 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -40.310 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -433.880127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.880127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.270552 (E_RNA) where: Base-Base interactions energy: -303.560 where: short stacking energy: -141.207 Base-Backbone interact. energy: 2.202 local terms energy: -132.913100 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -413.807744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.807744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.450910 (E_RNA) where: Base-Base interactions energy: -289.470 where: short stacking energy: -120.356 Base-Backbone interact. energy: -0.599 local terms energy: -124.381549 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -399.557015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.557015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.452974 (E_RNA) where: Base-Base interactions energy: -265.334 where: short stacking energy: -107.660 Base-Backbone interact. energy: -0.909 local terms energy: -134.210041 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -382.526951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.526951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.722219 (E_RNA) where: Base-Base interactions energy: -260.804 where: short stacking energy: -116.650 Base-Backbone interact. energy: 2.813 local terms energy: -128.731453 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 4.195 (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: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -516.472973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.472973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.786051 (E_RNA) where: Base-Base interactions energy: -345.578 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.538 local terms energy: -170.669837 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -43.685 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: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -470.352466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.352466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.818353 (E_RNA) where: Base-Base interactions energy: -313.105 where: short stacking energy: -139.826 Base-Backbone interact. energy: -0.443 local terms energy: -157.270104 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -472.742662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.742662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.890993 (E_RNA) where: Base-Base interactions energy: -316.296 where: short stacking energy: -142.113 Base-Backbone interact. energy: -0.226 local terms energy: -156.369300 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -37.938 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: 299 Temperature: 1.050000 Total energy: -456.248514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.248514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.372501 (E_RNA) where: Base-Base interactions energy: -309.073 where: short stacking energy: -135.649 Base-Backbone interact. energy: -0.050 local terms energy: -147.249317 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -39.698 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: 299 Temperature: 1.100000 Total energy: -444.931040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.931040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.195600 (E_RNA) where: Base-Base interactions energy: -307.672 where: short stacking energy: -141.228 Base-Backbone interact. energy: -0.044 local terms energy: -137.479545 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -35.537 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: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -439.585307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.585307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.784048 (E_RNA) where: Base-Base interactions energy: -303.957 where: short stacking energy: -129.132 Base-Backbone interact. energy: -0.249 local terms energy: -135.578392 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -422.778636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.778636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.117552 (E_RNA) where: Base-Base interactions energy: -284.524 where: short stacking energy: -123.064 Base-Backbone interact. energy: 0.849 local terms energy: -139.442917 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -415.269213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.269213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.541431 (E_RNA) where: Base-Base interactions energy: -283.606 where: short stacking energy: -116.381 Base-Backbone interact. energy: -0.118 local terms energy: -131.818300 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -35.563 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -384.329937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.329937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.505466 (E_RNA) where: Base-Base interactions energy: -254.540 where: short stacking energy: -106.653 Base-Backbone interact. energy: -0.291 local terms energy: -132.673999 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -31.079 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -381.924936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.924936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.939860 (E_RNA) where: Base-Base interactions energy: -267.637 where: short stacking energy: -118.275 Base-Backbone interact. energy: -0.095 local terms energy: -118.207083 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 4.015 (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: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -513.649333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.649333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.980020 (E_RNA) where: Base-Base interactions energy: -351.203 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.656 local terms energy: -162.120654 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -42.505 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: 300 Temperature: 0.950000 Total energy: -467.755881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.755881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.028599 (E_RNA) where: Base-Base interactions energy: -326.755 where: short stacking energy: -140.742 Base-Backbone interact. energy: -0.131 local terms energy: -141.142775 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -39.606 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: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -476.706665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.706665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.959910 (E_RNA) where: Base-Base interactions energy: -318.492 where: short stacking energy: -138.519 Base-Backbone interact. energy: -0.118 local terms energy: -158.349605 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -42.462 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: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -453.214776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.214776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.798793 (E_RNA) where: Base-Base interactions energy: -302.650 where: short stacking energy: -142.171 Base-Backbone interact. energy: -0.061 local terms energy: -151.087666 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -38.173 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: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -442.384303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.384303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.492681 (E_RNA) where: Base-Base interactions energy: -296.963 where: short stacking energy: -131.668 Base-Backbone interact. energy: -1.302 local terms energy: -144.228324 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -445.510584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.510584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.041518 (E_RNA) where: Base-Base interactions energy: -298.859 where: short stacking energy: -132.957 Base-Backbone interact. energy: -0.139 local terms energy: -147.044083 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -428.480421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.480421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.734632 (E_RNA) where: Base-Base interactions energy: -289.852 where: short stacking energy: -126.231 Base-Backbone interact. energy: -0.088 local terms energy: -138.795100 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -383.771613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.771613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.047751 (E_RNA) where: Base-Base interactions energy: -274.132 where: short stacking energy: -113.906 Base-Backbone interact. energy: -0.267 local terms energy: -109.648237 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -378.719556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.719556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.325438 (E_RNA) where: Base-Base interactions energy: -268.451 where: short stacking energy: -106.897 Base-Backbone interact. energy: -0.602 local terms energy: -113.272376 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -22.007 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -378.850144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.850144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.864302 (E_RNA) where: Base-Base interactions energy: -255.343 where: short stacking energy: -105.536 Base-Backbone interact. energy: -1.024 local terms energy: -123.497207 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -32.000 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: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -517.547150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.547150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.682787 (E_RNA) where: Base-Base interactions energy: -362.639 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.032 local terms energy: -155.012467 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -43.049 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -499.045240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.045240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.220603 (E_RNA) where: Base-Base interactions energy: -338.999 where: short stacking energy: -147.922 Base-Backbone interact. energy: -1.063 local terms energy: -159.158250 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -39.136 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: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -453.988136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.988136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.147368 (E_RNA) where: Base-Base interactions energy: -311.038 where: short stacking energy: -137.508 Base-Backbone interact. energy: -0.404 local terms energy: -142.704975 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -451.916164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.916164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.261932 (E_RNA) where: Base-Base interactions energy: -296.048 where: short stacking energy: -130.283 Base-Backbone interact. energy: -0.077 local terms energy: -156.137200 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -440.699201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.699201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.896196 (E_RNA) where: Base-Base interactions energy: -297.051 where: short stacking energy: -139.195 Base-Backbone interact. energy: 0.578 local terms energy: -144.423278 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -39.503 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: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -443.258914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.258914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.955772 (E_RNA) where: Base-Base interactions energy: -294.892 where: short stacking energy: -135.653 Base-Backbone interact. energy: -0.139 local terms energy: -148.924480 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -437.921962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.921962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.359008 (E_RNA) where: Base-Base interactions energy: -298.961 where: short stacking energy: -124.042 Base-Backbone interact. energy: -0.316 local terms energy: -139.081159 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -39.003 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: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -414.701202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.701202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.995067 (E_RNA) where: Base-Base interactions energy: -283.379 where: short stacking energy: -116.891 Base-Backbone interact. energy: -0.091 local terms energy: -131.524597 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -35.320 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: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -397.071016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.071016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.108767 (E_RNA) where: Base-Base interactions energy: -277.841 where: short stacking energy: -106.485 Base-Backbone interact. energy: -0.227 local terms energy: -119.040349 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -28.603 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -388.001448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.001448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.843681 (E_RNA) where: Base-Base interactions energy: -265.135 where: short stacking energy: -107.395 Base-Backbone interact. energy: -0.470 local terms energy: -123.238634 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -520.111935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.111935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.218893 (E_RNA) where: Base-Base interactions energy: -356.496 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.611 local terms energy: -163.111269 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -42.220 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: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -489.459079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.459079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.588720 (E_RNA) where: Base-Base interactions energy: -319.241 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.254 local terms energy: -170.093826 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -456.237019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.237019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.652810 (E_RNA) where: Base-Base interactions energy: -309.440 where: short stacking energy: -130.218 Base-Backbone interact. energy: 0.384 local terms energy: -147.597202 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -461.983447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.983447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.090597 (E_RNA) where: Base-Base interactions energy: -324.933 where: short stacking energy: -140.270 Base-Backbone interact. energy: 0.768 local terms energy: -137.926116 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -450.215312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.215312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.336748 (E_RNA) where: Base-Base interactions energy: -302.518 where: short stacking energy: -142.905 Base-Backbone interact. energy: 0.705 local terms energy: -148.523273 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -41.142 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: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -446.481907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.481907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.663592 (E_RNA) where: Base-Base interactions energy: -296.780 where: short stacking energy: -138.798 Base-Backbone interact. energy: -0.211 local terms energy: -149.673152 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -443.580659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.580659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.898677 (E_RNA) where: Base-Base interactions energy: -297.861 where: short stacking energy: -142.014 Base-Backbone interact. energy: -0.003 local terms energy: -146.034855 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -42.820 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: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -418.028760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.028760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.610013 (E_RNA) where: Base-Base interactions energy: -273.760 where: short stacking energy: -117.132 Base-Backbone interact. energy: -0.094 local terms energy: -144.755478 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -34.773 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: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -392.211188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.211188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.403778 (E_RNA) where: Base-Base interactions energy: -269.431 where: short stacking energy: -119.016 Base-Backbone interact. energy: -0.160 local terms energy: -122.812594 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -33.985 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: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -379.794363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.794363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.464136 (E_RNA) where: Base-Base interactions energy: -261.872 where: short stacking energy: -105.747 Base-Backbone interact. energy: 0.168 local terms energy: -118.760681 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -33.447 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: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -518.097873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.097873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.304994 (E_RNA) where: Base-Base interactions energy: -356.066 where: short stacking energy: -154.607 Base-Backbone interact. energy: -0.371 local terms energy: -161.867837 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -44.966 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: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -488.878935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.878935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.028614 (E_RNA) where: Base-Base interactions energy: -322.869 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.031 local terms energy: -166.128464 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -42.870 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: 303 Temperature: 1.000000 Total energy: -468.910558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.910558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.139917 (E_RNA) where: Base-Base interactions energy: -314.049 where: short stacking energy: -148.003 Base-Backbone interact. energy: -0.061 local terms energy: -155.030013 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -37.794 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: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -445.789034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.789034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.223313 (E_RNA) where: Base-Base interactions energy: -300.458 where: short stacking energy: -137.440 Base-Backbone interact. energy: -0.012 local terms energy: -145.753014 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -38.411 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: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -443.482933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.482933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.554472 (E_RNA) where: Base-Base interactions energy: -309.431 where: short stacking energy: -115.701 Base-Backbone interact. energy: -0.408 local terms energy: -133.714967 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -28.726 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: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -435.839964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.839964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.972708 (E_RNA) where: Base-Base interactions energy: -301.426 where: short stacking energy: -127.118 Base-Backbone interact. energy: 0.474 local terms energy: -135.021260 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -35.106 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: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -421.713767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.713767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.008385 (E_RNA) where: Base-Base interactions energy: -291.270 where: short stacking energy: -121.780 Base-Backbone interact. energy: -0.087 local terms energy: -130.651490 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -422.370193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.370193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.216633 (E_RNA) where: Base-Base interactions energy: -273.710 where: short stacking energy: -117.875 Base-Backbone interact. energy: -0.078 local terms energy: -149.428556 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -388.332597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.332597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.723864 (E_RNA) where: Base-Base interactions energy: -279.922 where: short stacking energy: -111.532 Base-Backbone interact. energy: -0.237 local terms energy: -108.564443 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -25.952 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: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -366.941181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.941181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.338074 (E_RNA) where: Base-Base interactions energy: -259.600 where: short stacking energy: -99.735 Base-Backbone interact. energy: -0.328 local terms energy: -107.410158 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -23.656 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: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -505.359691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.359691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.370459 (E_RNA) where: Base-Base interactions energy: -335.457 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.061 local terms energy: -169.852682 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -50.522 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: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -503.369698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.369698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.656902 (E_RNA) where: Base-Base interactions energy: -348.058 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.163 local terms energy: -155.436174 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -467.030044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.030044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.099537 (E_RNA) where: Base-Base interactions energy: -309.347 where: short stacking energy: -141.645 Base-Backbone interact. energy: -0.139 local terms energy: -157.612647 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -462.939946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.939946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.206270 (E_RNA) where: Base-Base interactions energy: -312.084 where: short stacking energy: -141.920 Base-Backbone interact. energy: -0.612 local terms energy: -150.510659 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -36.509 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: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -462.556130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.556130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.947370 (E_RNA) where: Base-Base interactions energy: -318.732 where: short stacking energy: -139.341 Base-Backbone interact. energy: -0.028 local terms energy: -144.187066 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -422.001597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.001597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.092424 (E_RNA) where: Base-Base interactions energy: -295.991 where: short stacking energy: -128.729 Base-Backbone interact. energy: 0.105 local terms energy: -126.206317 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -30.079 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: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -416.355342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.355342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.630356 (E_RNA) where: Base-Base interactions energy: -277.056 where: short stacking energy: -122.533 Base-Backbone interact. energy: -0.090 local terms energy: -139.484973 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -391.903557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.903557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.734112 (E_RNA) where: Base-Base interactions energy: -265.803 where: short stacking energy: -111.270 Base-Backbone interact. energy: -0.346 local terms energy: -126.584759 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -25.332 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: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -419.217045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.217045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.442564 (E_RNA) where: Base-Base interactions energy: -292.528 where: short stacking energy: -124.263 Base-Backbone interact. energy: -0.149 local terms energy: -126.765187 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -38.275 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: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -376.628003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.628003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.094862 (E_RNA) where: Base-Base interactions energy: -255.470 where: short stacking energy: -100.028 Base-Backbone interact. energy: -0.332 local terms energy: -121.293553 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -24.414 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: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -497.122392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.122392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.355616 (E_RNA) where: Base-Base interactions energy: -338.100 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.534 local terms energy: -158.721340 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -42.687 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: 305 Temperature: 0.950000 Total energy: -501.887829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.887829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.098141 (E_RNA) where: Base-Base interactions energy: -338.237 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.149 local terms energy: -163.712850 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -40.987 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: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -473.216823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.216823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.482145 (E_RNA) where: Base-Base interactions energy: -321.005 where: short stacking energy: -145.423 Base-Backbone interact. energy: -0.666 local terms energy: -151.811866 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -43.296 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: 1 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -459.856391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.856391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.219329 (E_RNA) where: Base-Base interactions energy: -321.290 where: short stacking energy: -145.052 Base-Backbone interact. energy: -0.975 local terms energy: -137.953643 where: bonds (distance) C4'-P energy: -34.258 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -39.723 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: 305 Temperature: 1.100000 Total energy: -443.795110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.795110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.099974 (E_RNA) where: Base-Base interactions energy: -307.568 where: short stacking energy: -138.658 Base-Backbone interact. energy: -0.842 local terms energy: -135.689995 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -38.977 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: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -431.841476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.841476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.280169 (E_RNA) where: Base-Base interactions energy: -287.429 where: short stacking energy: -127.056 Base-Backbone interact. energy: -0.755 local terms energy: -144.095784 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -412.824604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.824604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.249434 (E_RNA) where: Base-Base interactions energy: -294.586 where: short stacking energy: -125.758 Base-Backbone interact. energy: 0.456 local terms energy: -119.119308 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -23.476 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: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -395.983809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.983809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.105315 (E_RNA) where: Base-Base interactions energy: -268.379 where: short stacking energy: -107.129 Base-Backbone interact. energy: -0.474 local terms energy: -127.253108 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -29.570 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: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -396.183213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.183213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.748806 (E_RNA) where: Base-Base interactions energy: -278.458 where: short stacking energy: -119.033 Base-Backbone interact. energy: -0.021 local terms energy: -118.269402 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -31.715 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -382.041040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.041040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.677713 (E_RNA) where: Base-Base interactions energy: -261.108 where: short stacking energy: -110.998 Base-Backbone interact. energy: -1.053 local terms energy: -120.517214 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -510.166433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.166433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.334463 (E_RNA) where: Base-Base interactions energy: -346.057 where: short stacking energy: -150.393 Base-Backbone interact. energy: 0.603 local terms energy: -164.880388 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -41.048 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: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -483.837967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.837967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.990376 (E_RNA) where: Base-Base interactions energy: -325.020 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.034 local terms energy: -158.936155 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -44.929 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: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -470.986274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.986274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.219567 (E_RNA) where: Base-Base interactions energy: -321.999 where: short stacking energy: -140.804 Base-Backbone interact. energy: -0.518 local terms energy: -148.701775 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -447.361101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.361101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.896299 (E_RNA) where: Base-Base interactions energy: -304.741 where: short stacking energy: -136.155 Base-Backbone interact. energy: -0.396 local terms energy: -142.758399 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -41.768 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: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -433.737455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.737455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.017904 (E_RNA) where: Base-Base interactions energy: -296.973 where: short stacking energy: -122.466 Base-Backbone interact. energy: 0.553 local terms energy: -137.598622 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -24.143 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -442.281216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.281216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.532115 (E_RNA) where: Base-Base interactions energy: -291.514 where: short stacking energy: -125.588 Base-Backbone interact. energy: -0.155 local terms energy: -150.862896 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -36.002 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: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -415.572924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.572924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.806163 (E_RNA) where: Base-Base interactions energy: -278.610 where: short stacking energy: -115.903 Base-Backbone interact. energy: -0.803 local terms energy: -136.392901 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -29.976 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -411.873909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.873909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.078515 (E_RNA) where: Base-Base interactions energy: -275.530 where: short stacking energy: -107.746 Base-Backbone interact. energy: -0.229 local terms energy: -136.318977 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -35.303 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: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -397.696718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.696718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.775114 (E_RNA) where: Base-Base interactions energy: -258.227 where: short stacking energy: -98.183 Base-Backbone interact. energy: -0.281 local terms energy: -139.267482 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -27.567 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: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -373.243821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.243821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.867433 (E_RNA) where: Base-Base interactions energy: -248.966 where: short stacking energy: -107.766 Base-Backbone interact. energy: -1.308 local terms energy: -124.593242 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -498.393646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.393646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.555864 (E_RNA) where: Base-Base interactions energy: -337.817 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.707 local terms energy: -160.031958 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -475.465465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.465465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.749294 (E_RNA) where: Base-Base interactions energy: -321.244 where: short stacking energy: -140.843 Base-Backbone interact. energy: 0.044 local terms energy: -154.549613 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -39.366 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: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -448.048186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.048186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.365093 (E_RNA) where: Base-Base interactions energy: -301.577 where: short stacking energy: -130.151 Base-Backbone interact. energy: -0.184 local terms energy: -146.604190 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -33.091 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: 307 Temperature: 1.050000 Total energy: -448.834908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.834908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.958161 (E_RNA) where: Base-Base interactions energy: -317.696 where: short stacking energy: -132.337 Base-Backbone interact. energy: 0.276 local terms energy: -131.538791 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -430.299457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.299457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.768770 (E_RNA) where: Base-Base interactions energy: -290.305 where: short stacking energy: -120.988 Base-Backbone interact. energy: -0.130 local terms energy: -140.333602 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -432.526532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.526532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.104771 (E_RNA) where: Base-Base interactions energy: -298.984 where: short stacking energy: -125.332 Base-Backbone interact. energy: -0.772 local terms energy: -133.348957 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -415.222701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.222701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.452751 (E_RNA) where: Base-Base interactions energy: -287.487 where: short stacking energy: -126.754 Base-Backbone interact. energy: -0.061 local terms energy: -127.904220 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -31.247 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: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -410.117119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.117119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.349968 (E_RNA) where: Base-Base interactions energy: -281.337 where: short stacking energy: -123.355 Base-Backbone interact. energy: -0.689 local terms energy: -128.323332 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -32.123 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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -411.972925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.972925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.326303 (E_RNA) where: Base-Base interactions energy: -280.210 where: short stacking energy: -113.863 Base-Backbone interact. energy: -0.800 local terms energy: -131.316319 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -30.680 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: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -393.043553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.043553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.797462 (E_RNA) where: Base-Base interactions energy: -258.812 where: short stacking energy: -104.635 Base-Backbone interact. energy: -0.624 local terms energy: -134.361313 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -27.751 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: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -486.362581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.362581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.932540 (E_RNA) where: Base-Base interactions energy: -318.558 where: short stacking energy: -148.507 Base-Backbone interact. energy: -0.023 local terms energy: -168.351809 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -487.864562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.864562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.107441 (E_RNA) where: Base-Base interactions energy: -324.595 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.005 local terms energy: -163.507163 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -44.740 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: 308 Temperature: 1.000000 Total energy: -470.901775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.901775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.143842 (E_RNA) where: Base-Base interactions energy: -318.164 where: short stacking energy: -147.134 Base-Backbone interact. energy: -0.512 local terms energy: -152.468081 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -441.360706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.360706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.458693 (E_RNA) where: Base-Base interactions energy: -303.170 where: short stacking energy: -126.126 Base-Backbone interact. energy: -0.277 local terms energy: -138.011216 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -28.482 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: 308 Temperature: 1.100000 Total energy: -442.715950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.715950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.798640 (E_RNA) where: Base-Base interactions energy: -311.754 where: short stacking energy: -132.628 Base-Backbone interact. energy: -1.454 local terms energy: -129.591303 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -35.681 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: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -420.884673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.884673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.363563 (E_RNA) where: Base-Base interactions energy: -285.710 where: short stacking energy: -121.352 Base-Backbone interact. energy: -0.884 local terms energy: -134.769310 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -414.052870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.052870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.817946 (E_RNA) where: Base-Base interactions energy: -273.048 where: short stacking energy: -114.920 Base-Backbone interact. energy: -0.836 local terms energy: -140.933878 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -411.373993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.373993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.849660 (E_RNA) where: Base-Base interactions energy: -286.758 where: short stacking energy: -127.552 Base-Backbone interact. energy: -0.163 local terms energy: -124.928761 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -395.962005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.962005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.160794 (E_RNA) where: Base-Base interactions energy: -266.996 where: short stacking energy: -111.478 Base-Backbone interact. energy: -0.101 local terms energy: -129.063909 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -403.839812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.839812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.798877 (E_RNA) where: Base-Base interactions energy: -271.270 where: short stacking energy: -120.755 Base-Backbone interact. energy: -0.109 local terms energy: -133.420377 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 0.959 (S_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: -498.644732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.644732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.050005 (E_RNA) where: Base-Base interactions energy: -329.305 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.713 local terms energy: -169.031462 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -479.814115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.814115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.025572 (E_RNA) where: Base-Base interactions energy: -320.957 where: short stacking energy: -146.703 Base-Backbone interact. energy: -0.204 local terms energy: -158.864646 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -40.997 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -463.536204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.536204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.821935 (E_RNA) where: Base-Base interactions energy: -317.743 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.118 local terms energy: -145.960601 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -42.830 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: 309 Temperature: 1.050000 Total energy: -455.734904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.734904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.028832 (E_RNA) where: Base-Base interactions energy: -300.514 where: short stacking energy: -133.907 Base-Backbone interact. energy: -0.286 local terms energy: -155.229330 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -423.562276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.562276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.221958 (E_RNA) where: Base-Base interactions energy: -282.516 where: short stacking energy: -127.339 Base-Backbone interact. energy: 0.759 local terms energy: -143.464173 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -27.003 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -433.978767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.978767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.302631 (E_RNA) where: Base-Base interactions energy: -294.211 where: short stacking energy: -136.595 Base-Backbone interact. energy: -0.552 local terms energy: -139.539587 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -37.303 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: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -421.292922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.292922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.437662 (E_RNA) where: Base-Base interactions energy: -296.594 where: short stacking energy: -126.275 Base-Backbone interact. energy: -0.126 local terms energy: -124.717984 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -32.135 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: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -407.638649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.638649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.783567 (E_RNA) where: Base-Base interactions energy: -272.664 where: short stacking energy: -120.536 Base-Backbone interact. energy: -0.676 local terms energy: -135.443785 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -407.434764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.434764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.895229 (E_RNA) where: Base-Base interactions energy: -271.452 where: short stacking energy: -119.479 Base-Backbone interact. energy: -0.324 local terms energy: -136.118370 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -400.830689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.830689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.018414 (E_RNA) where: Base-Base interactions energy: -271.400 where: short stacking energy: -110.652 Base-Backbone interact. energy: -0.192 local terms energy: -129.426462 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -29.428 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: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -496.819697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.819697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.325922 (E_RNA) where: Base-Base interactions energy: -332.338 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.091 local terms energy: -164.897404 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -475.353481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.353481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.668465 (E_RNA) where: Base-Base interactions energy: -312.418 where: short stacking energy: -142.313 Base-Backbone interact. energy: -0.053 local terms energy: -163.197669 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -470.628894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.628894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.750930 (E_RNA) where: Base-Base interactions energy: -312.010 where: short stacking energy: -139.901 Base-Backbone interact. energy: -0.343 local terms energy: -158.397169 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -456.864247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.864247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.034397 (E_RNA) where: Base-Base interactions energy: -311.909 where: short stacking energy: -135.167 Base-Backbone interact. energy: -0.429 local terms energy: -144.696559 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -455.036702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.036702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.250689 (E_RNA) where: Base-Base interactions energy: -309.181 where: short stacking energy: -135.865 Base-Backbone interact. energy: -0.165 local terms energy: -145.904077 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -38.310 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: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -418.451206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.451206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.608418 (E_RNA) where: Base-Base interactions energy: -293.654 where: short stacking energy: -126.526 Base-Backbone interact. energy: 0.475 local terms energy: -125.428926 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -24.988 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: 310 Temperature: 1.200000 Total energy: -410.850883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.850883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.052482 (E_RNA) where: Base-Base interactions energy: -271.916 where: short stacking energy: -111.902 Base-Backbone interact. energy: -0.415 local terms energy: -138.721118 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -26.469 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: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -409.726334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.726334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.601307 (E_RNA) where: Base-Base interactions energy: -279.138 where: short stacking energy: -123.896 Base-Backbone interact. energy: -0.848 local terms energy: -130.615355 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -29.164 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: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -417.841215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.841215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.985658 (E_RNA) where: Base-Base interactions energy: -284.934 where: short stacking energy: -113.161 Base-Backbone interact. energy: -0.124 local terms energy: -132.928347 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -370.046848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.046848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.810139 (E_RNA) where: Base-Base interactions energy: -255.960 where: short stacking energy: -113.077 Base-Backbone interact. energy: -0.366 local terms energy: -114.484019 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -488.685993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.685993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.999621 (E_RNA) where: Base-Base interactions energy: -324.984 where: short stacking energy: -157.011 Base-Backbone interact. energy: -0.004 local terms energy: -164.011817 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -476.443429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.443429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.755019 (E_RNA) where: Base-Base interactions energy: -324.794 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.004 local terms energy: -151.956898 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -42.735 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -452.861624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.861624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.056496 (E_RNA) where: Base-Base interactions energy: -310.373 where: short stacking energy: -138.861 Base-Backbone interact. energy: -0.016 local terms energy: -142.667474 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -39.686 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: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -476.172604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.172604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.301262 (E_RNA) where: Base-Base interactions energy: -336.074 where: short stacking energy: -137.480 Base-Backbone interact. energy: -1.491 local terms energy: -138.736151 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -34.106 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: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -443.364259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.364259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.769133 (E_RNA) where: Base-Base interactions energy: -304.739 where: short stacking energy: -126.507 Base-Backbone interact. energy: -0.042 local terms energy: -138.988396 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -435.589772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.589772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.351253 (E_RNA) where: Base-Base interactions energy: -296.070 where: short stacking energy: -128.225 Base-Backbone interact. energy: -0.532 local terms energy: -139.748621 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -426.195270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.195270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.734450 (E_RNA) where: Base-Base interactions energy: -293.068 where: short stacking energy: -126.418 Base-Backbone interact. energy: 0.007 local terms energy: -133.673250 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -408.827611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.827611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.086022 (E_RNA) where: Base-Base interactions energy: -278.865 where: short stacking energy: -114.521 Base-Backbone interact. energy: 1.814 local terms energy: -132.034554 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -400.107015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.107015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.440666 (E_RNA) where: Base-Base interactions energy: -275.876 where: short stacking energy: -114.899 Base-Backbone interact. energy: -0.160 local terms energy: -124.404758 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -37.845 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: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -379.468187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.468187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.566367 (E_RNA) where: Base-Base interactions energy: -256.566 where: short stacking energy: -103.305 Base-Backbone interact. energy: -0.393 local terms energy: -126.607549 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -497.240183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.240183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.462549 (E_RNA) where: Base-Base interactions energy: -332.299 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.041 local terms energy: -165.122511 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -51.389 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: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -470.384928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.384928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.585181 (E_RNA) where: Base-Base interactions energy: -317.791 where: short stacking energy: -132.645 Base-Backbone interact. energy: -0.347 local terms energy: -152.447680 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -457.889021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.889021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.211686 (E_RNA) where: Base-Base interactions energy: -305.390 where: short stacking energy: -134.198 Base-Backbone interact. energy: 0.535 local terms energy: -153.356341 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -441.561094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.561094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.288065 (E_RNA) where: Base-Base interactions energy: -295.021 where: short stacking energy: -131.415 Base-Backbone interact. energy: -0.031 local terms energy: -147.236369 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -36.092 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: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -426.403656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.403656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.995751 (E_RNA) where: Base-Base interactions energy: -286.443 where: short stacking energy: -117.541 Base-Backbone interact. energy: -0.831 local terms energy: -139.721905 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -34.613 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: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -450.589015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.589015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.085610 (E_RNA) where: Base-Base interactions energy: -296.972 where: short stacking energy: -130.483 Base-Backbone interact. energy: -0.730 local terms energy: -153.383808 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -41.397 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: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -417.365306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.365306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.462555 (E_RNA) where: Base-Base interactions energy: -281.020 where: short stacking energy: -110.983 Base-Backbone interact. energy: -0.133 local terms energy: -136.309943 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -394.551850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.551850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.789143 (E_RNA) where: Base-Base interactions energy: -268.493 where: short stacking energy: -110.986 Base-Backbone interact. energy: -0.231 local terms energy: -126.065476 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -396.011763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.011763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.263570 (E_RNA) where: Base-Base interactions energy: -275.536 where: short stacking energy: -117.782 Base-Backbone interact. energy: 1.124 local terms energy: -121.851426 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -28.816 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: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -378.466264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.466264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.564987 (E_RNA) where: Base-Base interactions energy: -258.390 where: short stacking energy: -102.432 Base-Backbone interact. energy: -0.356 local terms energy: -119.819107 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -31.046 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: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -499.421563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.421563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.650615 (E_RNA) where: Base-Base interactions energy: -339.072 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.463 local terms energy: -160.115706 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -44.976 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: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -488.616816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.616816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.795898 (E_RNA) where: Base-Base interactions energy: -328.226 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.618 local terms energy: -159.951490 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -44.031 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: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -482.932565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.932565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.093460 (E_RNA) where: Base-Base interactions energy: -326.593 where: short stacking energy: -153.005 Base-Backbone interact. energy: 0.963 local terms energy: -157.464164 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -44.139 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: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -443.190624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.190624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.376748 (E_RNA) where: Base-Base interactions energy: -300.132 where: short stacking energy: -133.351 Base-Backbone interact. energy: -0.393 local terms energy: -142.851964 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -38.240 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: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -447.749429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.749429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.933568 (E_RNA) where: Base-Base interactions energy: -298.631 where: short stacking energy: -129.797 Base-Backbone interact. energy: -0.067 local terms energy: -149.235888 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -444.913248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.913248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.157646 (E_RNA) where: Base-Base interactions energy: -301.126 where: short stacking energy: -135.316 Base-Backbone interact. energy: -0.169 local terms energy: -143.862801 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -35.354 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: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -421.025532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.025532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.894914 (E_RNA) where: Base-Base interactions energy: -281.274 where: short stacking energy: -131.949 Base-Backbone interact. energy: -0.164 local terms energy: -140.456460 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -418.594228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.594228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.832071 (E_RNA) where: Base-Base interactions energy: -283.028 where: short stacking energy: -115.422 Base-Backbone interact. energy: -0.137 local terms energy: -135.667393 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -432.514203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.514203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.725571 (E_RNA) where: Base-Base interactions energy: -292.753 where: short stacking energy: -125.934 Base-Backbone interact. energy: -0.401 local terms energy: -139.571310 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -377.129367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.129367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.403432 (E_RNA) where: Base-Base interactions energy: -267.849 where: short stacking energy: -94.804 Base-Backbone interact. energy: -0.870 local terms energy: -108.683752 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -21.818 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -485.909777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.909777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.123276 (E_RNA) where: Base-Base interactions energy: -326.967 where: short stacking energy: -146.913 Base-Backbone interact. energy: 1.195 local terms energy: -160.350600 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -480.822188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.822188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.947914 (E_RNA) where: Base-Base interactions energy: -316.373 where: short stacking energy: -137.337 Base-Backbone interact. energy: -0.012 local terms energy: -164.563179 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -46.384 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: 314 Temperature: 1.000000 Total energy: -459.959491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.959491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.309141 (E_RNA) where: Base-Base interactions energy: -314.872 where: short stacking energy: -138.800 Base-Backbone interact. energy: -0.063 local terms energy: -145.373711 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -469.697053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.697053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.997413 (E_RNA) where: Base-Base interactions energy: -325.029 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.005 local terms energy: -144.962969 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -40.939 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: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -449.320567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.320567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.570496 (E_RNA) where: Base-Base interactions energy: -312.100 where: short stacking energy: -136.396 Base-Backbone interact. energy: -0.541 local terms energy: -136.929434 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -454.742437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.742437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.989282 (E_RNA) where: Base-Base interactions energy: -310.159 where: short stacking energy: -131.819 Base-Backbone interact. energy: -0.915 local terms energy: -143.915167 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -33.059 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: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -411.286042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.286042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.561271 (E_RNA) where: Base-Base interactions energy: -283.999 where: short stacking energy: -123.315 Base-Backbone interact. energy: 0.120 local terms energy: -127.682214 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -403.186610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.186610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.012342 (E_RNA) where: Base-Base interactions energy: -262.748 where: short stacking energy: -114.830 Base-Backbone interact. energy: -0.164 local terms energy: -141.100662 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -404.763449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.763449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.179030 (E_RNA) where: Base-Base interactions energy: -271.770 where: short stacking energy: -123.622 Base-Backbone interact. energy: -1.460 local terms energy: -131.948773 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -379.263650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.263650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.297764 (E_RNA) where: Base-Base interactions energy: -260.092 where: short stacking energy: -112.098 Base-Backbone interact. energy: -0.166 local terms energy: -120.039342 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -23.149 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -496.342496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.342496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.601181 (E_RNA) where: Base-Base interactions energy: -331.116 where: short stacking energy: -148.688 Base-Backbone interact. energy: -0.703 local terms energy: -164.782564 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -482.369853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.369853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.645166 (E_RNA) where: Base-Base interactions energy: -321.986 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.146 local terms energy: -160.513447 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -51.535 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: 315 Temperature: 1.000000 Total energy: -464.515176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.515176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.916969 (E_RNA) where: Base-Base interactions energy: -317.478 where: short stacking energy: -132.098 Base-Backbone interact. energy: -0.318 local terms energy: -147.121733 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -446.501999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.501999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.511089 (E_RNA) where: Base-Base interactions energy: -302.573 where: short stacking energy: -131.471 Base-Backbone interact. energy: -0.438 local terms energy: -143.500725 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -36.250 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: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -445.976660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.976660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.359414 (E_RNA) where: Base-Base interactions energy: -297.122 where: short stacking energy: -134.618 Base-Backbone interact. energy: -0.167 local terms energy: -149.071086 where: bonds (distance) C4'-P energy: -32.622 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -415.242398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.242398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.466550 (E_RNA) where: Base-Base interactions energy: -295.621 where: short stacking energy: -128.212 Base-Backbone interact. energy: -0.386 local terms energy: -119.459208 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -420.567273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.567273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.044177 (E_RNA) where: Base-Base interactions energy: -296.033 where: short stacking energy: -127.000 Base-Backbone interact. energy: -0.261 local terms energy: -127.749605 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -409.708606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.708606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.230479 (E_RNA) where: Base-Base interactions energy: -281.271 where: short stacking energy: -125.997 Base-Backbone interact. energy: -0.047 local terms energy: -128.911982 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -399.842232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.842232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.175091 (E_RNA) where: Base-Base interactions energy: -284.884 where: short stacking energy: -114.937 Base-Backbone interact. energy: 1.839 local terms energy: -117.130704 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -29.288 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: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -381.728473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.728473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.883640 (E_RNA) where: Base-Base interactions energy: -260.327 where: short stacking energy: -104.948 Base-Backbone interact. energy: -0.500 local terms energy: -121.056208 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -33.240 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: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -494.622458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.622458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.848947 (E_RNA) where: Base-Base interactions energy: -334.410 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.121 local terms energy: -160.317814 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -485.380426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.380426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.728134 (E_RNA) where: Base-Base interactions energy: -331.196 where: short stacking energy: -148.581 Base-Backbone interact. energy: -0.383 local terms energy: -154.148888 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -42.612 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: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -480.654299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.654299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.849655 (E_RNA) where: Base-Base interactions energy: -327.834 where: short stacking energy: -145.932 Base-Backbone interact. energy: 0.195 local terms energy: -153.210464 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -45.022 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: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -444.815644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.815644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.963493 (E_RNA) where: Base-Base interactions energy: -310.216 where: short stacking energy: -133.939 Base-Backbone interact. energy: 4.607 local terms energy: -139.354297 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -35.538 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: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -451.748192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.748192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.979325 (E_RNA) where: Base-Base interactions energy: -302.017 where: short stacking energy: -141.508 Base-Backbone interact. energy: -0.597 local terms energy: -149.365050 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -44.576 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: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -422.344031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.344031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.601663 (E_RNA) where: Base-Base interactions energy: -293.358 where: short stacking energy: -132.939 Base-Backbone interact. energy: -0.465 local terms energy: -129.778539 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -440.138436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.138436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.316188 (E_RNA) where: Base-Base interactions energy: -293.448 where: short stacking energy: -132.335 Base-Backbone interact. energy: -0.491 local terms energy: -146.376934 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -36.209 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: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -411.870884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.870884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.178975 (E_RNA) where: Base-Base interactions energy: -273.972 where: short stacking energy: -114.927 Base-Backbone interact. energy: -0.174 local terms energy: -138.032435 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -402.386901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.386901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.563057 (E_RNA) where: Base-Base interactions energy: -278.302 where: short stacking energy: -112.717 Base-Backbone interact. energy: 0.765 local terms energy: -125.026973 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -392.434316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.434316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.828036 (E_RNA) where: Base-Base interactions energy: -273.781 where: short stacking energy: -114.220 Base-Backbone interact. energy: -0.158 local terms energy: -118.889226 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -4.809 tors. eta vs tors. theta energy: -26.922 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: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -491.814350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.814350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.963931 (E_RNA) where: Base-Base interactions energy: -332.663 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.094 local terms energy: -159.206326 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -41.371 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: 317 Temperature: 0.950000 Total energy: -468.239894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.239894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.417968 (E_RNA) where: Base-Base interactions energy: -316.888 where: short stacking energy: -137.838 Base-Backbone interact. energy: -0.054 local terms energy: -151.475716 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -42.044 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -464.082460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.082460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.159773 (E_RNA) where: Base-Base interactions energy: -321.702 where: short stacking energy: -138.124 Base-Backbone interact. energy: -0.272 local terms energy: -142.185727 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -32.903 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -453.285178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.285178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.380575 (E_RNA) where: Base-Base interactions energy: -312.858 where: short stacking energy: -142.387 Base-Backbone interact. energy: 0.200 local terms energy: -140.722034 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -39.857 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: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -445.695920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.695920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.971133 (E_RNA) where: Base-Base interactions energy: -306.855 where: short stacking energy: -140.769 Base-Backbone interact. energy: 0.383 local terms energy: -139.498940 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -32.442 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: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -433.252124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.252124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.155295 (E_RNA) where: Base-Base interactions energy: -293.490 where: short stacking energy: -131.430 Base-Backbone interact. energy: -0.392 local terms energy: -140.272933 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -419.477431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.477431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.048057 (E_RNA) where: Base-Base interactions energy: -280.335 where: short stacking energy: -120.725 Base-Backbone interact. energy: -0.371 local terms energy: -139.341867 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -36.266 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: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -409.486147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.486147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.627221 (E_RNA) where: Base-Base interactions energy: -279.313 where: short stacking energy: -110.677 Base-Backbone interact. energy: -0.330 local terms energy: -129.984357 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -382.398944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.398944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.266047 (E_RNA) where: Base-Base interactions energy: -263.907 where: short stacking energy: -117.395 Base-Backbone interact. energy: -0.188 local terms energy: -119.170716 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -28.562 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -397.525686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.525686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.806048 (E_RNA) where: Base-Base interactions energy: -267.006 where: short stacking energy: -101.382 Base-Backbone interact. energy: -0.714 local terms energy: -130.085638 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -28.780 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: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -500.830376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.830376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.007132 (E_RNA) where: Base-Base interactions energy: -331.026 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.486 local terms energy: -169.494731 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -42.750 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: 318 Temperature: 0.950000 Total energy: -474.157434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.157434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.535572 (E_RNA) where: Base-Base interactions energy: -317.492 where: short stacking energy: -141.625 Base-Backbone interact. energy: -0.434 local terms energy: -156.609714 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -36.870 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: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -481.831868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.831868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.584081 (E_RNA) where: Base-Base interactions energy: -335.632 where: short stacking energy: -140.701 Base-Backbone interact. energy: -0.212 local terms energy: -146.739928 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -449.132457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.132457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.326617 (E_RNA) where: Base-Base interactions energy: -307.463 where: short stacking energy: -145.294 Base-Backbone interact. energy: -0.007 local terms energy: -141.856642 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -38.746 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: 318 Temperature: 1.100000 Total energy: -445.085746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.085746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.743239 (E_RNA) where: Base-Base interactions energy: -303.675 where: short stacking energy: -144.006 Base-Backbone interact. energy: -1.590 local terms energy: -140.477833 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -433.469451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.469451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.146472 (E_RNA) where: Base-Base interactions energy: -295.998 where: short stacking energy: -136.347 Base-Backbone interact. energy: -0.079 local terms energy: -138.069494 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -436.658283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.658283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.788771 (E_RNA) where: Base-Base interactions energy: -297.796 where: short stacking energy: -138.009 Base-Backbone interact. energy: -0.134 local terms energy: -138.858233 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -41.363 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: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -404.141789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.141789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.207974 (E_RNA) where: Base-Base interactions energy: -272.554 where: short stacking energy: -122.747 Base-Backbone interact. energy: -0.212 local terms energy: -131.441680 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -33.131 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: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -402.652396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.652396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.922355 (E_RNA) where: Base-Base interactions energy: -287.822 where: short stacking energy: -116.108 Base-Backbone interact. energy: -0.691 local terms energy: -114.409617 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -387.493608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.493608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.331543 (E_RNA) where: Base-Base interactions energy: -267.656 where: short stacking energy: -120.157 Base-Backbone interact. energy: -0.120 local terms energy: -120.555596 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -502.378481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.378481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.492548 (E_RNA) where: Base-Base interactions energy: -339.216 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.077 local terms energy: -163.199099 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -46.903 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: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -481.369565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.369565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.423075 (E_RNA) where: Base-Base interactions energy: -323.126 where: short stacking energy: -144.096 Base-Backbone interact. energy: -0.181 local terms energy: -158.115991 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -42.792 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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -460.195797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.195797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.310085 (E_RNA) where: Base-Base interactions energy: -308.859 where: short stacking energy: -147.071 Base-Backbone interact. energy: -0.314 local terms energy: -151.137279 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -42.090 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -451.094613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.094613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.323393 (E_RNA) where: Base-Base interactions energy: -304.864 where: short stacking energy: -134.580 Base-Backbone interact. energy: -0.588 local terms energy: -145.871137 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -442.083522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.083522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.477693 (E_RNA) where: Base-Base interactions energy: -311.432 where: short stacking energy: -130.433 Base-Backbone interact. energy: -2.026 local terms energy: -129.019894 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -434.037693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.037693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.316977 (E_RNA) where: Base-Base interactions energy: -297.626 where: short stacking energy: -127.359 Base-Backbone interact. energy: -0.125 local terms energy: -136.565576 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -40.123 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: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -413.737714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.737714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.418559 (E_RNA) where: Base-Base interactions energy: -281.328 where: short stacking energy: -121.994 Base-Backbone interact. energy: -0.093 local terms energy: -132.997676 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -405.180169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.180169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.276308 (E_RNA) where: Base-Base interactions energy: -279.132 where: short stacking energy: -114.720 Base-Backbone interact. energy: 2.408 local terms energy: -128.552459 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -30.809 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: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -408.752568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.752568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.337839 (E_RNA) where: Base-Base interactions energy: -283.013 where: short stacking energy: -120.589 Base-Backbone interact. energy: -1.834 local terms energy: -124.491039 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -29.864 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -416.411105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.411105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.728744 (E_RNA) where: Base-Base interactions energy: -291.693 where: short stacking energy: -114.435 Base-Backbone interact. energy: -0.060 local terms energy: -124.975601 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -29.263 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: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -509.233309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.233309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.506726 (E_RNA) where: Base-Base interactions energy: -351.465 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.014 local terms energy: -158.028187 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -45.030 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: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -494.513084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.513084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.868767 (E_RNA) where: Base-Base interactions energy: -326.973 where: short stacking energy: -143.311 Base-Backbone interact. energy: -0.143 local terms energy: -167.753227 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -43.239 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: 320 Temperature: 1.000000 Total energy: -475.905756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.905756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.118242 (E_RNA) where: Base-Base interactions energy: -327.616 where: short stacking energy: -144.525 Base-Backbone interact. energy: 0.761 local terms energy: -149.263780 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -476.059503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.059503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.253971 (E_RNA) where: Base-Base interactions energy: -325.567 where: short stacking energy: -145.997 Base-Backbone interact. energy: -0.036 local terms energy: -150.650985 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -43.363 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: 320 Temperature: 1.100000 Total energy: -444.437755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.437755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.783468 (E_RNA) where: Base-Base interactions energy: -303.463 where: short stacking energy: -131.878 Base-Backbone interact. energy: -0.789 local terms energy: -140.531326 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -423.755094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.755094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.820664 (E_RNA) where: Base-Base interactions energy: -285.989 where: short stacking energy: -116.956 Base-Backbone interact. energy: 1.907 local terms energy: -140.738208 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -32.428 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: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -413.621101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.621101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.793540 (E_RNA) where: Base-Base interactions energy: -278.947 where: short stacking energy: -114.250 Base-Backbone interact. energy: -0.127 local terms energy: -134.719306 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -34.997 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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -417.510656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.510656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.830813 (E_RNA) where: Base-Base interactions energy: -283.193 where: short stacking energy: -112.168 Base-Backbone interact. energy: 3.544 local terms energy: -138.182199 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -416.063533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.063533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.063533 (E_RNA) where: Base-Base interactions energy: -294.508 where: short stacking energy: -117.364 Base-Backbone interact. energy: 0.281 local terms energy: -121.836613 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -29.063 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: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -397.025646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.025646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.573720 (E_RNA) where: Base-Base interactions energy: -269.133 where: short stacking energy: -112.167 Base-Backbone interact. energy: -0.356 local terms energy: -128.084480 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -28.328 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: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -506.518863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.518863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.711174 (E_RNA) where: Base-Base interactions energy: -348.898 where: short stacking energy: -157.924 Base-Backbone interact. energy: 0.334 local terms energy: -158.147610 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -472.563965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.563965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.856225 (E_RNA) where: Base-Base interactions energy: -315.729 where: short stacking energy: -142.325 Base-Backbone interact. energy: -0.042 local terms energy: -157.086051 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -43.879 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: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -492.499402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.499402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.602840 (E_RNA) where: Base-Base interactions energy: -340.868 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.420 local terms energy: -151.315168 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -460.291259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.291259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.400166 (E_RNA) where: Base-Base interactions energy: -306.232 where: short stacking energy: -130.967 Base-Backbone interact. energy: -0.660 local terms energy: -153.508567 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -442.089341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.089341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.383065 (E_RNA) where: Base-Base interactions energy: -299.375 where: short stacking energy: -132.129 Base-Backbone interact. energy: -0.171 local terms energy: -142.836958 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -422.879823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.879823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.183680 (E_RNA) where: Base-Base interactions energy: -300.176 where: short stacking energy: -129.844 Base-Backbone interact. energy: -0.120 local terms energy: -122.887652 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -35.180 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: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -422.949583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.949583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.606919 (E_RNA) where: Base-Base interactions energy: -285.780 where: short stacking energy: -126.225 Base-Backbone interact. energy: -0.673 local terms energy: -137.153819 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -405.578953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.578953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.112375 (E_RNA) where: Base-Base interactions energy: -276.943 where: short stacking energy: -113.087 Base-Backbone interact. energy: -0.483 local terms energy: -128.685735 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -27.653 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: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -395.561180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.561180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.894657 (E_RNA) where: Base-Base interactions energy: -280.133 where: short stacking energy: -125.668 Base-Backbone interact. energy: -0.403 local terms energy: -115.359009 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -33.980 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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -391.827582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.827582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.351370 (E_RNA) where: Base-Base interactions energy: -262.496 where: short stacking energy: -106.280 Base-Backbone interact. energy: -0.674 local terms energy: -129.181540 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -471.008922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.008922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.142433 (E_RNA) where: Base-Base interactions energy: -319.456 where: short stacking energy: -134.628 Base-Backbone interact. energy: 0.130 local terms energy: -151.816208 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -497.553039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.553039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.788123 (E_RNA) where: Base-Base interactions energy: -347.738 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.110 local terms energy: -149.940652 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -40.422 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: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -501.637712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.637712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.095906 (E_RNA) where: Base-Base interactions energy: -349.630 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.066 local terms energy: -152.399623 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -456.596171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.596171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.757696 (E_RNA) where: Base-Base interactions energy: -311.772 where: short stacking energy: -134.688 Base-Backbone interact. energy: -0.129 local terms energy: -144.856617 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -422.155309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.155309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.636707 (E_RNA) where: Base-Base interactions energy: -276.612 where: short stacking energy: -123.300 Base-Backbone interact. energy: -0.207 local terms energy: -145.817511 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -436.760315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.760315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.916664 (E_RNA) where: Base-Base interactions energy: -300.035 where: short stacking energy: -125.526 Base-Backbone interact. energy: 0.337 local terms energy: -137.218436 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -429.212245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.212245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.433871 (E_RNA) where: Base-Base interactions energy: -283.993 where: short stacking energy: -129.329 Base-Backbone interact. energy: -1.052 local terms energy: -145.389194 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -404.564342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.564342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.704033 (E_RNA) where: Base-Base interactions energy: -278.523 where: short stacking energy: -109.650 Base-Backbone interact. energy: -0.324 local terms energy: -125.856912 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -28.583 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: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -397.867233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.867233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.536645 (E_RNA) where: Base-Base interactions energy: -256.880 where: short stacking energy: -108.345 Base-Backbone interact. energy: -1.742 local terms energy: -139.914304 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -33.978 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: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -375.363471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.363471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.146491 (E_RNA) where: Base-Base interactions energy: -256.583 where: short stacking energy: -104.240 Base-Backbone interact. energy: -0.701 local terms energy: -118.862572 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -493.786217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.786217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.935874 (E_RNA) where: Base-Base interactions energy: -330.932 where: short stacking energy: -148.958 Base-Backbone interact. energy: -0.286 local terms energy: -162.717486 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -483.289661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.289661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.872669 (E_RNA) where: Base-Base interactions energy: -329.946 where: short stacking energy: -140.795 Base-Backbone interact. energy: -0.058 local terms energy: -153.868097 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -39.234 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: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -484.852003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.852003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.134460 (E_RNA) where: Base-Base interactions energy: -320.450 where: short stacking energy: -143.003 Base-Backbone interact. energy: -0.048 local terms energy: -164.636918 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -43.985 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: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -462.216948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.216948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.323892 (E_RNA) where: Base-Base interactions energy: -300.651 where: short stacking energy: -132.795 Base-Backbone interact. energy: -0.099 local terms energy: -161.573496 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -42.379 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: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -440.077099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.077099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.377743 (E_RNA) where: Base-Base interactions energy: -306.509 where: short stacking energy: -132.140 Base-Backbone interact. energy: -0.193 local terms energy: -133.675546 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -434.037401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.037401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.616791 (E_RNA) where: Base-Base interactions energy: -295.637 where: short stacking energy: -132.421 Base-Backbone interact. energy: -0.061 local terms energy: -138.918609 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -34.931 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: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -426.173557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.173557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.394162 (E_RNA) where: Base-Base interactions energy: -285.162 where: short stacking energy: -135.090 Base-Backbone interact. energy: -0.337 local terms energy: -140.895356 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -34.358 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: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -396.655577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.655577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.083628 (E_RNA) where: Base-Base interactions energy: -277.781 where: short stacking energy: -106.957 Base-Backbone interact. energy: -0.282 local terms energy: -119.020570 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -405.496860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.496860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.722058 (E_RNA) where: Base-Base interactions energy: -285.108 where: short stacking energy: -123.727 Base-Backbone interact. energy: -0.040 local terms energy: -120.574132 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -33.478 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: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -409.340960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.340960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.202667 (E_RNA) where: Base-Base interactions energy: -280.418 where: short stacking energy: -119.567 Base-Backbone interact. energy: -1.406 local terms energy: -128.379329 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -489.096563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.096563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.565261 (E_RNA) where: Base-Base interactions energy: -331.608 where: short stacking energy: -140.400 Base-Backbone interact. energy: -1.282 local terms energy: -156.675231 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -472.451247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.451247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.770708 (E_RNA) where: Base-Base interactions energy: -315.366 where: short stacking energy: -139.339 Base-Backbone interact. energy: 1.856 local terms energy: -159.261170 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -475.883012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.883012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.122158 (E_RNA) where: Base-Base interactions energy: -315.421 where: short stacking energy: -142.582 Base-Backbone interact. energy: -0.085 local terms energy: -160.615881 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -42.145 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: 324 Temperature: 1.050000 Total energy: -466.407250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.407250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.929901 (E_RNA) where: Base-Base interactions energy: -314.612 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.054 local terms energy: -152.263584 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -458.629523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.629523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.159513 (E_RNA) where: Base-Base interactions energy: -317.020 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.205 local terms energy: -141.934234 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -40.824 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: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -439.560340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.560340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.106209 (E_RNA) where: Base-Base interactions energy: -295.885 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.054 local terms energy: -144.166327 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -45.573 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: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -412.942491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.942491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.061718 (E_RNA) where: Base-Base interactions energy: -290.826 where: short stacking energy: -124.510 Base-Backbone interact. energy: -0.344 local terms energy: -121.891941 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -29.948 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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -408.640939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.640939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.750875 (E_RNA) where: Base-Base interactions energy: -283.350 where: short stacking energy: -113.536 Base-Backbone interact. energy: -1.307 local terms energy: -124.094373 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -25.950 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: 324 Temperature: 1.300000 Total energy: -418.822603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.822603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.949709 (E_RNA) where: Base-Base interactions energy: -283.790 where: short stacking energy: -116.570 Base-Backbone interact. energy: 0.032 local terms energy: -135.191736 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -31.374 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: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -386.372380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.372380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.077353 (E_RNA) where: Base-Base interactions energy: -267.156 where: short stacking energy: -94.316 Base-Backbone interact. energy: -0.425 local terms energy: -119.496481 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -495.863629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.863629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.926972 (E_RNA) where: Base-Base interactions energy: -324.343 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.315 local terms energy: -171.269101 where: bonds (distance) C4'-P energy: -31.410 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -484.978467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.978467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.127324 (E_RNA) where: Base-Base interactions energy: -326.047 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.327 local terms energy: -158.752791 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -50.531 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: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -477.287255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.287255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.562534 (E_RNA) where: Base-Base interactions energy: -312.765 where: short stacking energy: -152.256 Base-Backbone interact. energy: -0.041 local terms energy: -164.756764 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -458.417467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.417467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.714446 (E_RNA) where: Base-Base interactions energy: -311.292 where: short stacking energy: -134.694 Base-Backbone interact. energy: -0.298 local terms energy: -147.123890 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -455.545120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.545120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.751667 (E_RNA) where: Base-Base interactions energy: -312.143 where: short stacking energy: -130.676 Base-Backbone interact. energy: -0.807 local terms energy: -142.801481 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -37.215 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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -454.756753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.756753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.955029 (E_RNA) where: Base-Base interactions energy: -300.963 where: short stacking energy: -135.672 Base-Backbone interact. energy: -1.159 local terms energy: -152.833052 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -44.671 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: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -405.172398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.172398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.332668 (E_RNA) where: Base-Base interactions energy: -276.766 where: short stacking energy: -115.057 Base-Backbone interact. energy: -0.174 local terms energy: -128.392694 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -25.677 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: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -405.285755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.285755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.728052 (E_RNA) where: Base-Base interactions energy: -292.671 where: short stacking energy: -118.734 Base-Backbone interact. energy: -1.174 local terms energy: -111.882945 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -400.945535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.945535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.265983 (E_RNA) where: Base-Base interactions energy: -269.510 where: short stacking energy: -120.877 Base-Backbone interact. energy: -0.089 local terms energy: -132.667289 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -377.585960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.585960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.596742 (E_RNA) where: Base-Base interactions energy: -257.140 where: short stacking energy: -107.360 Base-Backbone interact. energy: 0.333 local terms energy: -121.789502 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -28.111 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: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -507.160502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.160502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.352840 (E_RNA) where: Base-Base interactions energy: -341.494 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.268 local terms energy: -165.591028 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -492.864539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.864539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.333831 (E_RNA) where: Base-Base interactions energy: -338.307 where: short stacking energy: -146.546 Base-Backbone interact. energy: -0.203 local terms energy: -154.824143 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -44.912 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -462.027814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.027814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.388004 (E_RNA) where: Base-Base interactions energy: -311.752 where: short stacking energy: -134.736 Base-Backbone interact. energy: -0.079 local terms energy: -150.557343 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -456.229140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.229140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.298059 (E_RNA) where: Base-Base interactions energy: -322.795 where: short stacking energy: -119.156 Base-Backbone interact. energy: 0.394 local terms energy: -133.896829 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -35.330 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: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -440.810772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.810772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.852643 (E_RNA) where: Base-Base interactions energy: -288.588 where: short stacking energy: -123.116 Base-Backbone interact. energy: -0.694 local terms energy: -151.570759 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -38.323 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: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -437.142359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.142359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.418567 (E_RNA) where: Base-Base interactions energy: -290.623 where: short stacking energy: -122.356 Base-Backbone interact. energy: -0.131 local terms energy: -146.664408 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -407.088975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.088975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.330597 (E_RNA) where: Base-Base interactions energy: -274.825 where: short stacking energy: -116.872 Base-Backbone interact. energy: -0.047 local terms energy: -132.458860 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -398.279166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.279166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.429029 (E_RNA) where: Base-Base interactions energy: -268.854 where: short stacking energy: -115.242 Base-Backbone interact. energy: -0.155 local terms energy: -129.420478 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -33.809 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: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -390.780486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.780486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.243503 (E_RNA) where: Base-Base interactions energy: -269.330 where: short stacking energy: -108.230 Base-Backbone interact. energy: 3.409 local terms energy: -125.322623 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -35.653 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: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -399.403895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.403895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.161102 (E_RNA) where: Base-Base interactions energy: -270.817 where: short stacking energy: -113.228 Base-Backbone interact. energy: -0.129 local terms energy: -129.215566 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -500.048509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.048509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.314372 (E_RNA) where: Base-Base interactions energy: -331.164 where: short stacking energy: -155.295 Base-Backbone interact. energy: -0.029 local terms energy: -169.121656 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -491.125481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.125481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.254643 (E_RNA) where: Base-Base interactions energy: -329.277 where: short stacking energy: -140.202 Base-Backbone interact. energy: -0.481 local terms energy: -161.496585 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -472.037463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.037463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.400187 (E_RNA) where: Base-Base interactions energy: -323.816 where: short stacking energy: -140.530 Base-Backbone interact. energy: -0.172 local terms energy: -148.412620 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -478.039681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.039681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.414252 (E_RNA) where: Base-Base interactions energy: -334.355 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.247 local terms energy: -143.811764 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -37.406 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: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -449.481868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.481868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.731250 (E_RNA) where: Base-Base interactions energy: -298.069 where: short stacking energy: -140.624 Base-Backbone interact. energy: -0.153 local terms energy: -151.509594 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -42.427 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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -443.794021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.794021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.888542 (E_RNA) where: Base-Base interactions energy: -307.397 where: short stacking energy: -133.563 Base-Backbone interact. energy: -0.024 local terms energy: -136.467672 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -37.740 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: 327 Temperature: 1.200000 Total energy: -410.832133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.832133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.960528 (E_RNA) where: Base-Base interactions energy: -286.634 where: short stacking energy: -120.198 Base-Backbone interact. energy: -0.524 local terms energy: -123.802038 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -29.750 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: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -419.294227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.294227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.561161 (E_RNA) where: Base-Base interactions energy: -292.432 where: short stacking energy: -126.732 Base-Backbone interact. energy: -0.150 local terms energy: -126.979719 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -34.484 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: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -387.821315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.821315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.257740 (E_RNA) where: Base-Base interactions energy: -278.881 where: short stacking energy: -116.219 Base-Backbone interact. energy: -0.168 local terms energy: -109.209004 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -392.195026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.195026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.302140 (E_RNA) where: Base-Base interactions energy: -261.576 where: short stacking energy: -106.698 Base-Backbone interact. energy: -0.071 local terms energy: -130.654503 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -30.433 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: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -502.792350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.792350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.522908 (E_RNA) where: Base-Base interactions energy: -351.050 where: short stacking energy: -136.643 Base-Backbone interact. energy: -1.190 local terms energy: -151.282545 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -486.809296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.809296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.967384 (E_RNA) where: Base-Base interactions energy: -324.927 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.024 local terms energy: -162.016562 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -45.015 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -469.812326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.812326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.120751 (E_RNA) where: Base-Base interactions energy: -315.957 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.367 local terms energy: -153.796630 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -41.621 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: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -468.476062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.476062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.738077 (E_RNA) where: Base-Base interactions energy: -316.266 where: short stacking energy: -143.284 Base-Backbone interact. energy: -0.273 local terms energy: -152.199268 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -41.941 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: 328 Temperature: 1.100000 Total energy: -450.544287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.544287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.760923 (E_RNA) where: Base-Base interactions energy: -306.240 where: short stacking energy: -134.961 Base-Backbone interact. energy: -0.141 local terms energy: -144.380375 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -35.842 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: 328 Temperature: 1.150000 Total energy: -435.112275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.112275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.319285 (E_RNA) where: Base-Base interactions energy: -294.691 where: short stacking energy: -131.179 Base-Backbone interact. energy: -0.261 local terms energy: -140.367000 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -34.758 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: 328 Temperature: 1.200000 Total energy: -436.912971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.912971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.181871 (E_RNA) where: Base-Base interactions energy: -305.080 where: short stacking energy: -128.779 Base-Backbone interact. energy: -0.079 local terms energy: -132.022715 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -33.980 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: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -409.490258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.490258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.136223 (E_RNA) where: Base-Base interactions energy: -281.045 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.249 local terms energy: -128.841432 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -27.290 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: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -394.666887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.666887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.998987 (E_RNA) where: Base-Base interactions energy: -271.349 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.246 local terms energy: -123.403425 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -30.476 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: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -393.451994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.451994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.690658 (E_RNA) where: Base-Base interactions energy: -270.570 where: short stacking energy: -111.601 Base-Backbone interact. energy: 2.167 local terms energy: -125.287249 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -32.655 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: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -499.238780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.238780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.329445 (E_RNA) where: Base-Base interactions energy: -341.136 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.142 local terms energy: -158.051267 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -42.694 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: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -496.288539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.288539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.880471 (E_RNA) where: Base-Base interactions energy: -328.403 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.247 local terms energy: -168.230135 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -472.272165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.272165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.386112 (E_RNA) where: Base-Base interactions energy: -327.629 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.040 local terms energy: -144.717468 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -38.636 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: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -464.929042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.929042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.175535 (E_RNA) where: Base-Base interactions energy: -303.451 where: short stacking energy: -140.237 Base-Backbone interact. energy: -0.151 local terms energy: -161.573895 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -441.951596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.951596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.346936 (E_RNA) where: Base-Base interactions energy: -295.542 where: short stacking energy: -127.224 Base-Backbone interact. energy: -0.014 local terms energy: -146.790764 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -424.189902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.189902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.407357 (E_RNA) where: Base-Base interactions energy: -281.826 where: short stacking energy: -119.737 Base-Backbone interact. energy: -0.010 local terms energy: -142.572279 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -422.288498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.288498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.491322 (E_RNA) where: Base-Base interactions energy: -286.716 where: short stacking energy: -111.959 Base-Backbone interact. energy: -1.141 local terms energy: -134.635143 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -32.742 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: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -404.998849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.998849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.410899 (E_RNA) where: Base-Base interactions energy: -281.940 where: short stacking energy: -118.658 Base-Backbone interact. energy: 1.139 local terms energy: -124.609994 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -26.677 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: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -393.133447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.133447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.576751 (E_RNA) where: Base-Base interactions energy: -261.591 where: short stacking energy: -107.434 Base-Backbone interact. energy: -0.378 local terms energy: -131.608459 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -26.322 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: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -405.407496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.407496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.680568 (E_RNA) where: Base-Base interactions energy: -285.259 where: short stacking energy: -121.509 Base-Backbone interact. energy: -0.441 local terms energy: -119.980108 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -41.196 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: 330 Temperature: 0.900000 Total energy: -498.331302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.331302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.478094 (E_RNA) where: Base-Base interactions energy: -341.887 where: short stacking energy: -140.973 Base-Backbone interact. energy: 2.106 local terms energy: -158.696725 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -487.982073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.982073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.182480 (E_RNA) where: Base-Base interactions energy: -323.407 where: short stacking energy: -146.410 Base-Backbone interact. energy: -0.002 local terms energy: -164.773985 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -470.017982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.017982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.089062 (E_RNA) where: Base-Base interactions energy: -322.747 where: short stacking energy: -145.158 Base-Backbone interact. energy: -0.111 local terms energy: -147.231315 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -46.726 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: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -437.141011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.141011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.473060 (E_RNA) where: Base-Base interactions energy: -306.895 where: short stacking energy: -116.807 Base-Backbone interact. energy: 0.543 local terms energy: -131.120885 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -449.519451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.519451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.737823 (E_RNA) where: Base-Base interactions energy: -296.156 where: short stacking energy: -136.962 Base-Backbone interact. energy: 0.264 local terms energy: -153.846132 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -42.849 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: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -430.087971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.087971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.207345 (E_RNA) where: Base-Base interactions energy: -289.412 where: short stacking energy: -123.084 Base-Backbone interact. energy: -0.590 local terms energy: -140.206103 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -426.577722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.577722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.716887 (E_RNA) where: Base-Base interactions energy: -303.607 where: short stacking energy: -132.570 Base-Backbone interact. energy: -0.980 local terms energy: -122.129977 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -406.666275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.666275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.791493 (E_RNA) where: Base-Base interactions energy: -281.292 where: short stacking energy: -117.104 Base-Backbone interact. energy: 0.398 local terms energy: -125.897352 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -26.565 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: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -398.176474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.176474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.686806 (E_RNA) where: Base-Base interactions energy: -259.155 where: short stacking energy: -102.229 Base-Backbone interact. energy: -0.300 local terms energy: -139.231580 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -386.741105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.741105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.147884 (E_RNA) where: Base-Base interactions energy: -267.507 where: short stacking energy: -116.593 Base-Backbone interact. energy: 1.070 local terms energy: -120.711249 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -34.677 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: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -499.337928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.337928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.450584 (E_RNA) where: Base-Base interactions energy: -351.774 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.751 local terms energy: -146.925603 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -480.641229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.641229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.002612 (E_RNA) where: Base-Base interactions energy: -320.595 where: short stacking energy: -145.094 Base-Backbone interact. energy: -0.103 local terms energy: -160.305043 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -38.143 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: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -476.550424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.550424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.985232 (E_RNA) where: Base-Base interactions energy: -329.250 where: short stacking energy: -148.257 Base-Backbone interact. energy: -1.960 local terms energy: -145.774776 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -41.694 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: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -460.258872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.258872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.592212 (E_RNA) where: Base-Base interactions energy: -317.252 where: short stacking energy: -144.750 Base-Backbone interact. energy: -0.004 local terms energy: -143.336208 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -43.807 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: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -431.336916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.336916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.458542 (E_RNA) where: Base-Base interactions energy: -297.502 where: short stacking energy: -123.491 Base-Backbone interact. energy: -0.172 local terms energy: -133.784957 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -30.212 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: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -442.325702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.325702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.615028 (E_RNA) where: Base-Base interactions energy: -295.019 where: short stacking energy: -125.858 Base-Backbone interact. energy: -0.187 local terms energy: -147.409652 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -34.647 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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -418.210246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.210246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.873476 (E_RNA) where: Base-Base interactions energy: -278.524 where: short stacking energy: -121.622 Base-Backbone interact. energy: -0.596 local terms energy: -139.753155 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -424.159271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.159271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.574711 (E_RNA) where: Base-Base interactions energy: -293.817 where: short stacking energy: -119.235 Base-Backbone interact. energy: -0.899 local terms energy: -129.858313 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -30.587 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: 331 Temperature: 1.300000 Total energy: -396.039903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.039903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.613295 (E_RNA) where: Base-Base interactions energy: -265.498 where: short stacking energy: -112.922 Base-Backbone interact. energy: -0.215 local terms energy: -130.900308 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -405.596516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.596516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.465889 (E_RNA) where: Base-Base interactions energy: -283.646 where: short stacking energy: -126.663 Base-Backbone interact. energy: -0.783 local terms energy: -122.037460 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -501.020498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.020498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.226144 (E_RNA) where: Base-Base interactions energy: -342.210 where: short stacking energy: -148.823 Base-Backbone interact. energy: -1.028 local terms energy: -157.988716 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -479.745192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.745192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.926959 (E_RNA) where: Base-Base interactions energy: -320.080 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.024 local terms energy: -159.822959 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -40.145 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: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -468.330842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.330842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.655497 (E_RNA) where: Base-Base interactions energy: -315.579 where: short stacking energy: -140.157 Base-Backbone interact. energy: 0.777 local terms energy: -153.853360 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -459.569906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.569906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.731892 (E_RNA) where: Base-Base interactions energy: -322.412 where: short stacking energy: -138.691 Base-Backbone interact. energy: 0.174 local terms energy: -137.494369 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -430.496588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.496588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.598880 (E_RNA) where: Base-Base interactions energy: -294.860 where: short stacking energy: -120.260 Base-Backbone interact. energy: 0.012 local terms energy: -135.751568 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -30.577 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: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -439.983563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.983563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.404356 (E_RNA) where: Base-Base interactions energy: -298.244 where: short stacking energy: -130.230 Base-Backbone interact. energy: -0.099 local terms energy: -142.061705 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -32.438 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: 332 Temperature: 1.200000 Total energy: -412.642247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.642247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.903126 (E_RNA) where: Base-Base interactions energy: -282.226 where: short stacking energy: -116.874 Base-Backbone interact. energy: -0.119 local terms energy: -130.557699 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -29.850 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -404.278963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.278963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.595607 (E_RNA) where: Base-Base interactions energy: -271.397 where: short stacking energy: -108.671 Base-Backbone interact. energy: -0.213 local terms energy: -132.986130 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -399.404075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.404075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.838463 (E_RNA) where: Base-Base interactions energy: -276.322 where: short stacking energy: -113.578 Base-Backbone interact. energy: 1.088 local terms energy: -124.603677 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -27.926 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: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -406.806197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.806197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.686532 (E_RNA) where: Base-Base interactions energy: -278.632 where: short stacking energy: -115.502 Base-Backbone interact. energy: -0.925 local terms energy: -128.129656 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -478.161917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.161917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.288610 (E_RNA) where: Base-Base interactions energy: -322.001 where: short stacking energy: -137.233 Base-Backbone interact. energy: -0.122 local terms energy: -156.166028 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -35.163 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: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -469.654360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.654360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.228015 (E_RNA) where: Base-Base interactions energy: -314.148 where: short stacking energy: -146.217 Base-Backbone interact. energy: -0.005 local terms energy: -156.074957 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -41.170 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: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -469.335741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.335741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.406315 (E_RNA) where: Base-Base interactions energy: -321.801 where: short stacking energy: -141.015 Base-Backbone interact. energy: -0.602 local terms energy: -147.003344 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -37.496 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: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -469.006308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.006308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.335831 (E_RNA) where: Base-Base interactions energy: -313.875 where: short stacking energy: -129.257 Base-Backbone interact. energy: -0.021 local terms energy: -155.440290 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -33.718 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: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -434.658829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.658829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.865088 (E_RNA) where: Base-Base interactions energy: -304.796 where: short stacking energy: -139.616 Base-Backbone interact. energy: -0.870 local terms energy: -129.199232 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -32.013 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: 333 Temperature: 1.150000 Total energy: -426.017674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.017674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.339664 (E_RNA) where: Base-Base interactions energy: -307.607 where: short stacking energy: -139.688 Base-Backbone interact. energy: 0.070 local terms energy: -118.803332 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -34.206 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: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -407.476448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.476448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.266618 (E_RNA) where: Base-Base interactions energy: -281.765 where: short stacking energy: -120.662 Base-Backbone interact. energy: 0.841 local terms energy: -127.343484 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -32.322 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -413.574600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.574600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.829324 (E_RNA) where: Base-Base interactions energy: -286.651 where: short stacking energy: -120.319 Base-Backbone interact. energy: -0.021 local terms energy: -127.158195 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -36.033 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: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -384.053105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.053105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.137446 (E_RNA) where: Base-Base interactions energy: -264.811 where: short stacking energy: -102.349 Base-Backbone interact. energy: 2.017 local terms energy: -121.343330 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -26.495 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: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -385.740915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.740915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.180993 (E_RNA) where: Base-Base interactions energy: -253.119 where: short stacking energy: -104.833 Base-Backbone interact. energy: -0.125 local terms energy: -132.937266 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -27.267 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: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -481.541714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.541714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.643103 (E_RNA) where: Base-Base interactions energy: -315.494 where: short stacking energy: -143.744 Base-Backbone interact. energy: -0.039 local terms energy: -166.110191 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -43.387 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: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -479.330011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.330011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.558772 (E_RNA) where: Base-Base interactions energy: -331.559 where: short stacking energy: -132.132 Base-Backbone interact. energy: -0.195 local terms energy: -147.804637 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -43.739 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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -467.475462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.475462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.794839 (E_RNA) where: Base-Base interactions energy: -311.237 where: short stacking energy: -146.028 Base-Backbone interact. energy: -3.240 local terms energy: -153.317591 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -39.603 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: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -460.339239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.339239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.559267 (E_RNA) where: Base-Base interactions energy: -309.533 where: short stacking energy: -143.916 Base-Backbone interact. energy: -0.065 local terms energy: -150.962014 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -38.567 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: 334 Temperature: 1.100000 Total energy: -425.372040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.372040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.632007 (E_RNA) where: Base-Base interactions energy: -284.649 where: short stacking energy: -124.204 Base-Backbone interact. energy: -0.387 local terms energy: -140.595977 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -434.697838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.697838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.947708 (E_RNA) where: Base-Base interactions energy: -285.917 where: short stacking energy: -117.948 Base-Backbone interact. energy: -0.317 local terms energy: -148.713703 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -34.868 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: 334 Temperature: 1.200000 Total energy: -427.063799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.063799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.246972 (E_RNA) where: Base-Base interactions energy: -300.742 where: short stacking energy: -123.777 Base-Backbone interact. energy: 0.510 local terms energy: -127.014701 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -29.090 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: 334 Temperature: 1.250000 Total energy: -423.081684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.081684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.617460 (E_RNA) where: Base-Base interactions energy: -295.560 where: short stacking energy: -131.749 Base-Backbone interact. energy: -0.046 local terms energy: -128.011470 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -40.178 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: 334 Temperature: 1.300000 Total energy: -398.917207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.917207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.443798 (E_RNA) where: Base-Base interactions energy: -272.008 where: short stacking energy: -116.102 Base-Backbone interact. energy: -0.320 local terms energy: -127.116022 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -31.512 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: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -385.651367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.651367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.942827 (E_RNA) where: Base-Base interactions energy: -275.782 where: short stacking energy: -116.018 Base-Backbone interact. energy: 1.370 local terms energy: -111.530712 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -27.548 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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -495.407102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.407102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.656640 (E_RNA) where: Base-Base interactions energy: -330.042 where: short stacking energy: -155.005 Base-Backbone interact. energy: -0.397 local terms energy: -165.218128 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -491.234706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.234706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.686687 (E_RNA) where: Base-Base interactions energy: -334.994 where: short stacking energy: -151.085 Base-Backbone interact. energy: -0.230 local terms energy: -156.462550 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -456.265161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.265161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.335486 (E_RNA) where: Base-Base interactions energy: -306.757 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.160 local terms energy: -149.418450 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -32.626 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: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -461.182329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.182329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.290033 (E_RNA) where: Base-Base interactions energy: -307.679 where: short stacking energy: -136.697 Base-Backbone interact. energy: -1.420 local terms energy: -152.190682 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -43.873 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: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -437.845940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.845940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.534088 (E_RNA) where: Base-Base interactions energy: -296.576 where: short stacking energy: -134.173 Base-Backbone interact. energy: -0.709 local terms energy: -141.249170 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -435.154033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.154033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.705451 (E_RNA) where: Base-Base interactions energy: -285.721 where: short stacking energy: -118.739 Base-Backbone interact. energy: -0.232 local terms energy: -149.752210 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -416.622309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.622309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.014494 (E_RNA) where: Base-Base interactions energy: -281.306 where: short stacking energy: -117.745 Base-Backbone interact. energy: -0.118 local terms energy: -135.591138 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -30.942 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -408.520194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.520194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.848440 (E_RNA) where: Base-Base interactions energy: -279.525 where: short stacking energy: -121.639 Base-Backbone interact. energy: -0.236 local terms energy: -129.087279 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -399.510267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.510267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.212776 (E_RNA) where: Base-Base interactions energy: -257.917 where: short stacking energy: -109.861 Base-Backbone interact. energy: -0.369 local terms energy: -141.926450 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -32.655 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: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -378.407759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.407759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.951046 (E_RNA) where: Base-Base interactions energy: -269.283 where: short stacking energy: -103.156 Base-Backbone interact. energy: -0.383 local terms energy: -109.285164 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -21.557 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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -496.648005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.648005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.751865 (E_RNA) where: Base-Base interactions energy: -346.414 where: short stacking energy: -149.138 Base-Backbone interact. energy: -0.117 local terms energy: -150.220339 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -38.270 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: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -490.696584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.696584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.756946 (E_RNA) where: Base-Base interactions energy: -333.131 where: short stacking energy: -136.608 Base-Backbone interact. energy: -0.317 local terms energy: -157.308449 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -37.759 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: 336 Temperature: 1.000000 Total energy: -461.000403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.000403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.392193 (E_RNA) where: Base-Base interactions energy: -310.739 where: short stacking energy: -133.186 Base-Backbone interact. energy: -0.011 local terms energy: -150.642166 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -475.150207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.150207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.477870 (E_RNA) where: Base-Base interactions energy: -322.697 where: short stacking energy: -143.170 Base-Backbone interact. energy: 0.103 local terms energy: -152.883899 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -445.761615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.761615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.934678 (E_RNA) where: Base-Base interactions energy: -301.891 where: short stacking energy: -135.610 Base-Backbone interact. energy: -0.461 local terms energy: -143.582310 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -35.658 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: 336 Temperature: 1.150000 Total energy: -438.547549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.547549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.834690 (E_RNA) where: Base-Base interactions energy: -304.086 where: short stacking energy: -134.451 Base-Backbone interact. energy: -0.008 local terms energy: -134.741245 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -428.126912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.126912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.713750 (E_RNA) where: Base-Base interactions energy: -294.301 where: short stacking energy: -126.774 Base-Backbone interact. energy: -0.123 local terms energy: -134.289768 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -410.173027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.173027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.242543 (E_RNA) where: Base-Base interactions energy: -282.829 where: short stacking energy: -116.130 Base-Backbone interact. energy: -0.125 local terms energy: -127.288755 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -26.520 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: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -387.441796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.441796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.678750 (E_RNA) where: Base-Base interactions energy: -258.163 where: short stacking energy: -107.607 Base-Backbone interact. energy: -0.224 local terms energy: -129.291168 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -389.100234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.100234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.424562 (E_RNA) where: Base-Base interactions energy: -269.847 where: short stacking energy: -106.936 Base-Backbone interact. energy: 2.383 local terms energy: -121.960753 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -492.235895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.235895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.587362 (E_RNA) where: Base-Base interactions energy: -339.319 where: short stacking energy: -150.041 Base-Backbone interact. energy: -0.172 local terms energy: -153.096722 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -490.377310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.377310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.457452 (E_RNA) where: Base-Base interactions energy: -325.352 where: short stacking energy: -144.491 Base-Backbone interact. energy: 1.132 local terms energy: -166.237156 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -44.612 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: 337 Temperature: 1.000000 Total energy: -475.354793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.354793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.443534 (E_RNA) where: Base-Base interactions energy: -323.827 where: short stacking energy: -144.923 Base-Backbone interact. energy: -0.008 local terms energy: -151.608400 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -44.897 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: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -448.046464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.046464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.739784 (E_RNA) where: Base-Base interactions energy: -310.777 where: short stacking energy: -125.039 Base-Backbone interact. energy: -0.144 local terms energy: -137.818504 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -432.069626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.069626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.127823 (E_RNA) where: Base-Base interactions energy: -283.925 where: short stacking energy: -117.190 Base-Backbone interact. energy: -0.165 local terms energy: -148.037921 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -39.649 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: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -425.303164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.303164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.452179 (E_RNA) where: Base-Base interactions energy: -286.717 where: short stacking energy: -117.659 Base-Backbone interact. energy: -1.305 local terms energy: -137.430204 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -420.956405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.956405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.266953 (E_RNA) where: Base-Base interactions energy: -290.063 where: short stacking energy: -125.878 Base-Backbone interact. energy: -0.527 local terms energy: -130.676815 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -416.839168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.839168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.963377 (E_RNA) where: Base-Base interactions energy: -282.777 where: short stacking energy: -110.586 Base-Backbone interact. energy: 0.203 local terms energy: -134.388949 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -399.497576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.497576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.945002 (E_RNA) where: Base-Base interactions energy: -271.936 where: short stacking energy: -103.037 Base-Backbone interact. energy: -1.116 local terms energy: -126.893075 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -21.882 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: 337 Temperature: 1.350000 Total energy: -384.470842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.470842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.914083 (E_RNA) where: Base-Base interactions energy: -277.658 where: short stacking energy: -129.137 Base-Backbone interact. energy: -0.250 local terms energy: -107.005292 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -499.394144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.394144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.617396 (E_RNA) where: Base-Base interactions energy: -345.192 where: short stacking energy: -151.241 Base-Backbone interact. energy: -0.029 local terms energy: -154.396546 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -476.499349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.499349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.635811 (E_RNA) where: Base-Base interactions energy: -312.177 where: short stacking energy: -141.310 Base-Backbone interact. energy: 0.381 local terms energy: -164.840617 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -485.768975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.768975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.272106 (E_RNA) where: Base-Base interactions energy: -330.441 where: short stacking energy: -151.275 Base-Backbone interact. energy: -0.133 local terms energy: -155.697873 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -457.436834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.436834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.652466 (E_RNA) where: Base-Base interactions energy: -321.313 where: short stacking energy: -134.001 Base-Backbone interact. energy: 0.925 local terms energy: -137.264202 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -32.401 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: 338 Temperature: 1.100000 Total energy: -438.687250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.687250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.844829 (E_RNA) where: Base-Base interactions energy: -296.014 where: short stacking energy: -130.154 Base-Backbone interact. energy: -0.348 local terms energy: -142.483218 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -430.767852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.767852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.005000 (E_RNA) where: Base-Base interactions energy: -297.036 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.717 local terms energy: -133.252607 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -34.652 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: 338 Temperature: 1.200000 Total energy: -414.469343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.469343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.321766 (E_RNA) where: Base-Base interactions energy: -284.966 where: short stacking energy: -123.892 Base-Backbone interact. energy: -0.122 local terms energy: -130.233933 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -28.453 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: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -391.769156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.769156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.695426 (E_RNA) where: Base-Base interactions energy: -273.027 where: short stacking energy: -103.864 Base-Backbone interact. energy: -0.917 local terms energy: -121.751552 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -396.645661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.645661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.326884 (E_RNA) where: Base-Base interactions energy: -260.815 where: short stacking energy: -108.961 Base-Backbone interact. energy: 0.523 local terms energy: -137.035195 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -30.459 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -386.070050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.070050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.223367 (E_RNA) where: Base-Base interactions energy: -274.793 where: short stacking energy: -109.627 Base-Backbone interact. energy: 0.491 local terms energy: -111.921774 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -509.199258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.199258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.200169 (E_RNA) where: Base-Base interactions energy: -342.288 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.185 local terms energy: -166.727205 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -35.657 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -43.572 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: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -488.142443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.142443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.243259 (E_RNA) where: Base-Base interactions energy: -322.075 where: short stacking energy: -148.978 Base-Backbone interact. energy: -0.002 local terms energy: -166.166394 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -477.580258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.580258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.730575 (E_RNA) where: Base-Base interactions energy: -330.134 where: short stacking energy: -144.244 Base-Backbone interact. energy: -0.146 local terms energy: -147.450470 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -37.719 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: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -458.652396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.652396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.223309 (E_RNA) where: Base-Base interactions energy: -306.667 where: short stacking energy: -138.211 Base-Backbone interact. energy: -0.399 local terms energy: -152.156993 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -44.936 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: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -447.221165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.221165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.105318 (E_RNA) where: Base-Base interactions energy: -312.305 where: short stacking energy: -136.414 Base-Backbone interact. energy: -0.206 local terms energy: -135.594197 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -420.212484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.212484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.096251 (E_RNA) where: Base-Base interactions energy: -281.739 where: short stacking energy: -126.552 Base-Backbone interact. energy: -1.106 local terms energy: -138.251185 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -416.445774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.445774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.353862 (E_RNA) where: Base-Base interactions energy: -275.266 where: short stacking energy: -116.018 Base-Backbone interact. energy: -0.084 local terms energy: -142.003637 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -30.240 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: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -389.003495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.003495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.744125 (E_RNA) where: Base-Base interactions energy: -263.598 where: short stacking energy: -109.277 Base-Backbone interact. energy: -0.670 local terms energy: -129.476859 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -393.025617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.025617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.414803 (E_RNA) where: Base-Base interactions energy: -272.323 where: short stacking energy: -115.978 Base-Backbone interact. energy: 0.387 local terms energy: -121.478985 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -31.353 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: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -391.895600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.895600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.342863 (E_RNA) where: Base-Base interactions energy: -274.229 where: short stacking energy: -116.609 Base-Backbone interact. energy: -0.081 local terms energy: -118.033142 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -28.441 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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -482.385861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.385861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.732694 (E_RNA) where: Base-Base interactions energy: -323.786 where: short stacking energy: -140.215 Base-Backbone interact. energy: -0.056 local terms energy: -158.890995 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -41.709 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: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -490.692418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.692418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.150779 (E_RNA) where: Base-Base interactions energy: -331.339 where: short stacking energy: -148.488 Base-Backbone interact. energy: -0.178 local terms energy: -159.633524 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -36.627 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -470.680722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.680722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.204003 (E_RNA) where: Base-Base interactions energy: -308.487 where: short stacking energy: -141.748 Base-Backbone interact. energy: 1.032 local terms energy: -163.749303 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -472.456007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.456007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.640234 (E_RNA) where: Base-Base interactions energy: -319.732 where: short stacking energy: -145.763 Base-Backbone interact. energy: -0.021 local terms energy: -152.887107 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -44.119 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: 340 Temperature: 1.100000 Total energy: -444.962188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.962188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.280065 (E_RNA) where: Base-Base interactions energy: -302.365 where: short stacking energy: -130.539 Base-Backbone interact. energy: 0.844 local terms energy: -143.758268 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -432.014947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.014947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.186142 (E_RNA) where: Base-Base interactions energy: -289.386 where: short stacking energy: -128.377 Base-Backbone interact. energy: -0.433 local terms energy: -142.367256 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -33.128 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: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -403.952659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.952659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.855418 (E_RNA) where: Base-Base interactions energy: -271.492 where: short stacking energy: -126.297 Base-Backbone interact. energy: -0.127 local terms energy: -136.236509 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -407.131094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.131094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.278075 (E_RNA) where: Base-Base interactions energy: -277.961 where: short stacking energy: -116.252 Base-Backbone interact. energy: 1.137 local terms energy: -130.453941 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -30.021 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: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -393.024416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.024416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.359278 (E_RNA) where: Base-Base interactions energy: -267.391 where: short stacking energy: -106.605 Base-Backbone interact. energy: -1.495 local terms energy: -124.473472 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -389.954375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.954375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.023354 (E_RNA) where: Base-Base interactions energy: -262.521 where: short stacking energy: -112.567 Base-Backbone interact. energy: -0.191 local terms energy: -128.311838 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -510.661580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.661580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.180383 (E_RNA) where: Base-Base interactions energy: -336.979 where: short stacking energy: -150.194 Base-Backbone interact. energy: -1.294 local terms energy: -172.907438 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -46.549 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -491.297757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.297757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.555556 (E_RNA) where: Base-Base interactions energy: -325.928 where: short stacking energy: -134.889 Base-Backbone interact. energy: -0.018 local terms energy: -165.609414 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -39.507 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: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -463.083713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.083713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.194704 (E_RNA) where: Base-Base interactions energy: -312.901 where: short stacking energy: -134.268 Base-Backbone interact. energy: -0.053 local terms energy: -150.241014 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -466.520863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.520863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.970737 (E_RNA) where: Base-Base interactions energy: -315.383 where: short stacking energy: -142.320 Base-Backbone interact. energy: -0.112 local terms energy: -151.475655 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -36.897 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: 341 Temperature: 1.100000 Total energy: -456.955592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.955592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.270482 (E_RNA) where: Base-Base interactions energy: -312.928 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.126 local terms energy: -144.216692 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -36.561 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: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -424.733406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.733406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.376086 (E_RNA) where: Base-Base interactions energy: -281.770 where: short stacking energy: -127.126 Base-Backbone interact. energy: -2.603 local terms energy: -143.003928 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -407.180387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.180387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.197987 (E_RNA) where: Base-Base interactions energy: -279.480 where: short stacking energy: -108.741 Base-Backbone interact. energy: -0.655 local terms energy: -127.062918 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -30.129 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: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -408.560346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.560346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.691813 (E_RNA) where: Base-Base interactions energy: -288.924 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.062 local terms energy: -119.706538 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -33.230 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: 341 Temperature: 1.300000 Total energy: -396.168891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.168891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.424521 (E_RNA) where: Base-Base interactions energy: -271.499 where: short stacking energy: -114.289 Base-Backbone interact. energy: -0.145 local terms energy: -124.779752 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -30.014 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: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -388.462920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.462920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.301519 (E_RNA) where: Base-Base interactions energy: -261.797 where: short stacking energy: -105.141 Base-Backbone interact. energy: -0.204 local terms energy: -127.300593 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -27.806 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -507.787729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.787729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.981409 (E_RNA) where: Base-Base interactions energy: -341.396 where: short stacking energy: -144.746 Base-Backbone interact. energy: -1.345 local terms energy: -165.240919 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -478.770630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.770630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.503514 (E_RNA) where: Base-Base interactions energy: -327.720 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.100 local terms energy: -151.683498 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -456.773924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.773924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.070361 (E_RNA) where: Base-Base interactions energy: -305.344 where: short stacking energy: -134.910 Base-Backbone interact. energy: -0.260 local terms energy: -151.465568 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -36.785 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: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -469.807593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.807593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.977008 (E_RNA) where: Base-Base interactions energy: -316.421 where: short stacking energy: -139.626 Base-Backbone interact. energy: -0.168 local terms energy: -153.387997 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -46.591 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: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -432.498050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.498050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.552954 (E_RNA) where: Base-Base interactions energy: -294.988 where: short stacking energy: -144.043 Base-Backbone interact. energy: -0.227 local terms energy: -141.337566 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 4.055 (S_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: 342 Temperature: 1.150000 Total energy: -444.889715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.889715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.166436 (E_RNA) where: Base-Base interactions energy: -297.361 where: short stacking energy: -138.507 Base-Backbone interact. energy: 0.843 local terms energy: -148.648126 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -41.929 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: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -446.848176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.848176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.185812 (E_RNA) where: Base-Base interactions energy: -299.288 where: short stacking energy: -131.993 Base-Backbone interact. energy: -1.084 local terms energy: -146.813969 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -410.965952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.965952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.103839 (E_RNA) where: Base-Base interactions energy: -286.276 where: short stacking energy: -131.396 Base-Backbone interact. energy: -1.057 local terms energy: -123.770794 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -33.376 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: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -405.944489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.944489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.038740 (E_RNA) where: Base-Base interactions energy: -275.364 where: short stacking energy: -120.392 Base-Backbone interact. energy: -0.016 local terms energy: -130.659295 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -35.691 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: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -401.984949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.984949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.105106 (E_RNA) where: Base-Base interactions energy: -274.630 where: short stacking energy: -109.243 Base-Backbone interact. energy: -0.206 local terms energy: -127.269548 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -26.776 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: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -519.310944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.310944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.593216 (E_RNA) where: Base-Base interactions energy: -358.511 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.761 local terms energy: -160.320464 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -46.587 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: 343 Temperature: 0.950000 Total energy: -477.288485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.288485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.355598 (E_RNA) where: Base-Base interactions energy: -326.851 where: short stacking energy: -148.851 Base-Backbone interact. energy: -0.091 local terms energy: -150.413203 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -38.977 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: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -474.319683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.319683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.660292 (E_RNA) where: Base-Base interactions energy: -323.866 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.039 local terms energy: -150.754966 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -448.454374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.454374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.505502 (E_RNA) where: Base-Base interactions energy: -308.362 where: short stacking energy: -131.305 Base-Backbone interact. energy: -0.956 local terms energy: -143.187007 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -451.202873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.202873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.435435 (E_RNA) where: Base-Base interactions energy: -305.602 where: short stacking energy: -140.998 Base-Backbone interact. energy: -0.178 local terms energy: -145.656163 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -40.799 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: 343 Temperature: 1.150000 Total energy: -441.006723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.006723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.550927 (E_RNA) where: Base-Base interactions energy: -304.493 where: short stacking energy: -138.667 Base-Backbone interact. energy: -0.026 local terms energy: -137.031599 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -36.437 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: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -428.967262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.967262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.419145 (E_RNA) where: Base-Base interactions energy: -291.853 where: short stacking energy: -123.415 Base-Backbone interact. energy: -0.196 local terms energy: -137.369585 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -37.506 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: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -399.986828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.986828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.393414 (E_RNA) where: Base-Base interactions energy: -269.960 where: short stacking energy: -112.534 Base-Backbone interact. energy: -0.521 local terms energy: -129.912210 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -28.435 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: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -382.948737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.948737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.454570 (E_RNA) where: Base-Base interactions energy: -268.833 where: short stacking energy: -108.780 Base-Backbone interact. energy: 1.246 local terms energy: -115.867221 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -378.527313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.527313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.124340 (E_RNA) where: Base-Base interactions energy: -267.140 where: short stacking energy: -110.081 Base-Backbone interact. energy: -0.589 local terms energy: -111.394741 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -19.325 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: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -493.095106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.095106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.179078 (E_RNA) where: Base-Base interactions energy: -332.331 where: short stacking energy: -157.189 Base-Backbone interact. energy: -0.061 local terms energy: -160.786627 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -513.651689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.651689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.033635 (E_RNA) where: Base-Base interactions energy: -350.056 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.045 local terms energy: -163.932561 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -467.594094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.594094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.012018 (E_RNA) where: Base-Base interactions energy: -319.329 where: short stacking energy: -141.674 Base-Backbone interact. energy: -0.179 local terms energy: -151.504075 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -450.570618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.570618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.856245 (E_RNA) where: Base-Base interactions energy: -306.813 where: short stacking energy: -142.070 Base-Backbone interact. energy: -0.638 local terms energy: -143.404786 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -40.041 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: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -438.729577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.729577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.073677 (E_RNA) where: Base-Base interactions energy: -300.822 where: short stacking energy: -125.973 Base-Backbone interact. energy: -0.351 local terms energy: -137.901521 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -38.360 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: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -451.781678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.781678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.265738 (E_RNA) where: Base-Base interactions energy: -315.057 where: short stacking energy: -135.277 Base-Backbone interact. energy: -0.058 local terms energy: -137.150133 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -421.002683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.002683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.838870 (E_RNA) where: Base-Base interactions energy: -284.489 where: short stacking energy: -136.624 Base-Backbone interact. energy: 0.442 local terms energy: -137.792209 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -428.676423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.676423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.923278 (E_RNA) where: Base-Base interactions energy: -290.585 where: short stacking energy: -116.035 Base-Backbone interact. energy: -0.787 local terms energy: -137.552061 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -412.290265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.290265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.730408 (E_RNA) where: Base-Base interactions energy: -273.913 where: short stacking energy: -108.292 Base-Backbone interact. energy: 3.203 local terms energy: -142.020568 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -30.506 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: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -409.657520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.657520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.927464 (E_RNA) where: Base-Base interactions energy: -284.324 where: short stacking energy: -119.525 Base-Backbone interact. energy: -1.099 local terms energy: -124.504206 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -26.210 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: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -503.002544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.002544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.087159 (E_RNA) where: Base-Base interactions energy: -334.728 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.050 local terms energy: -168.308875 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -45.251 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: 345 Temperature: 0.950000 Total energy: -506.943684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.943684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.352715 (E_RNA) where: Base-Base interactions energy: -338.537 where: short stacking energy: -150.507 Base-Backbone interact. energy: -0.309 local terms energy: -168.506018 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -449.899218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.899218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.715632 (E_RNA) where: Base-Base interactions energy: -302.745 where: short stacking energy: -134.434 Base-Backbone interact. energy: -0.452 local terms energy: -150.517806 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -455.343740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.343740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.536426 (E_RNA) where: Base-Base interactions energy: -320.831 where: short stacking energy: -141.004 Base-Backbone interact. energy: -0.253 local terms energy: -134.451885 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -38.508 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: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -438.557532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.557532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.027569 (E_RNA) where: Base-Base interactions energy: -289.018 where: short stacking energy: -129.381 Base-Backbone interact. energy: -0.032 local terms energy: -149.978120 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -421.991248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.991248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.141231 (E_RNA) where: Base-Base interactions energy: -291.971 where: short stacking energy: -121.646 Base-Backbone interact. energy: -0.016 local terms energy: -130.153950 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -28.687 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -404.436872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.436872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.539146 (E_RNA) where: Base-Base interactions energy: -285.019 where: short stacking energy: -124.405 Base-Backbone interact. energy: -0.097 local terms energy: -119.423887 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -27.979 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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -419.583001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.583001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.766922 (E_RNA) where: Base-Base interactions energy: -291.765 where: short stacking energy: -120.512 Base-Backbone interact. energy: 1.770 local terms energy: -129.772322 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -31.576 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: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -408.692514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.692514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.175277 (E_RNA) where: Base-Base interactions energy: -286.524 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.508 local terms energy: -122.143224 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -26.880 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: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -385.638297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.638297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.944476 (E_RNA) where: Base-Base interactions energy: -280.398 where: short stacking energy: -102.330 Base-Backbone interact. energy: -0.132 local terms energy: -105.414310 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -20.765 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -493.987622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.987622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.499157 (E_RNA) where: Base-Base interactions energy: -333.599 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.024 local terms energy: -160.875349 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -47.638 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: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -511.927148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.927148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.254166 (E_RNA) where: Base-Base interactions energy: -350.481 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.776 local terms energy: -160.997724 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -44.752 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: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -476.538818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.538818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.072013 (E_RNA) where: Base-Base interactions energy: -322.394 where: short stacking energy: -148.816 Base-Backbone interact. energy: -0.487 local terms energy: -154.191291 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -38.058 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: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -435.448836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.448836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.638766 (E_RNA) where: Base-Base interactions energy: -291.121 where: short stacking energy: -131.685 Base-Backbone interact. energy: -1.001 local terms energy: -147.516983 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -34.299 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -433.343066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.343066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.526375 (E_RNA) where: Base-Base interactions energy: -295.761 where: short stacking energy: -132.470 Base-Backbone interact. energy: -0.692 local terms energy: -137.073125 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -421.305975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.305975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.497439 (E_RNA) where: Base-Base interactions energy: -280.982 where: short stacking energy: -125.735 Base-Backbone interact. energy: -1.089 local terms energy: -139.425771 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -30.276 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: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -418.312536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.312536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.636440 (E_RNA) where: Base-Base interactions energy: -291.666 where: short stacking energy: -125.967 Base-Backbone interact. energy: -0.348 local terms energy: -126.622144 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -29.791 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: 346 Temperature: 1.250000 Total energy: -415.818624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.818624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.043399 (E_RNA) where: Base-Base interactions energy: -297.731 where: short stacking energy: -131.993 Base-Backbone interact. energy: 1.672 local terms energy: -119.983603 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -33.824 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: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -395.044903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.044903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.450569 (E_RNA) where: Base-Base interactions energy: -272.923 where: short stacking energy: -115.821 Base-Backbone interact. energy: -0.163 local terms energy: -122.363671 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -31.982 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: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -390.476268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.476268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.924048 (E_RNA) where: Base-Base interactions energy: -266.788 where: short stacking energy: -108.824 Base-Backbone interact. energy: 1.492 local terms energy: -125.628038 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -24.484 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: 347 Temperature: 0.900000 Total energy: -481.083224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.083224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.277314 (E_RNA) where: Base-Base interactions energy: -325.830 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.437 local terms energy: -155.010254 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -489.726877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.726877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.890557 (E_RNA) where: Base-Base interactions energy: -338.687 where: short stacking energy: -135.341 Base-Backbone interact. energy: -0.600 local terms energy: -150.603250 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -36.807 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: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -468.060173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.060173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.095348 (E_RNA) where: Base-Base interactions energy: -318.453 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.046 local terms energy: -149.595818 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -435.199946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.199946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.620979 (E_RNA) where: Base-Base interactions energy: -295.738 where: short stacking energy: -130.952 Base-Backbone interact. energy: -0.091 local terms energy: -139.792342 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -441.898076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.898076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.363016 (E_RNA) where: Base-Base interactions energy: -298.015 where: short stacking energy: -144.258 Base-Backbone interact. energy: -0.739 local terms energy: -146.609782 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -42.055 Dist. restrs. and SS energy: 3.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -424.593132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.593132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.453914 (E_RNA) where: Base-Base interactions energy: -282.259 where: short stacking energy: -126.195 Base-Backbone interact. energy: -0.388 local terms energy: -142.807096 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -36.345 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: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -407.150437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.150437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.507241 (E_RNA) where: Base-Base interactions energy: -282.721 where: short stacking energy: -110.600 Base-Backbone interact. energy: -0.790 local terms energy: -123.996219 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -420.835212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.835212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.858712 (E_RNA) where: Base-Base interactions energy: -283.957 where: short stacking energy: -119.320 Base-Backbone interact. energy: -0.422 local terms energy: -136.479184 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -33.344 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: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -399.125993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.125993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.863965 (E_RNA) where: Base-Base interactions energy: -264.350 where: short stacking energy: -114.767 Base-Backbone interact. energy: -0.142 local terms energy: -135.372179 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -385.820587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.820587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.097169 (E_RNA) where: Base-Base interactions energy: -262.256 where: short stacking energy: -106.774 Base-Backbone interact. energy: -0.034 local terms energy: -123.806951 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -518.390756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.390756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.465407 (E_RNA) where: Base-Base interactions energy: -356.088 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.281 local terms energy: -162.097267 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -483.057853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.057853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.224639 (E_RNA) where: Base-Base interactions energy: -339.044 where: short stacking energy: -146.448 Base-Backbone interact. energy: -0.846 local terms energy: -143.333908 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -465.999706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.999706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.104410 (E_RNA) where: Base-Base interactions energy: -308.448 where: short stacking energy: -133.013 Base-Backbone interact. energy: -0.286 local terms energy: -157.370298 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -38.800 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: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -470.156815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.156815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.233482 (E_RNA) where: Base-Base interactions energy: -309.615 where: short stacking energy: -139.819 Base-Backbone interact. energy: -0.088 local terms energy: -160.529705 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -39.092 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: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -446.927938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.927938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.197495 (E_RNA) where: Base-Base interactions energy: -298.796 where: short stacking energy: -138.105 Base-Backbone interact. energy: -0.625 local terms energy: -147.776281 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -42.997 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: 348 Temperature: 1.150000 Total energy: -424.692965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.692965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.567366 (E_RNA) where: Base-Base interactions energy: -298.491 where: short stacking energy: -126.701 Base-Backbone interact. energy: -0.780 local terms energy: -129.296232 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -434.039595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.039595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.435391 (E_RNA) where: Base-Base interactions energy: -303.644 where: short stacking energy: -132.144 Base-Backbone interact. energy: -1.271 local terms energy: -129.520555 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -32.869 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: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -403.045627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.045627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.188701 (E_RNA) where: Base-Base interactions energy: -273.848 where: short stacking energy: -113.768 Base-Backbone interact. energy: -1.094 local terms energy: -128.246321 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -27.320 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: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -415.792820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.792820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.349828 (E_RNA) where: Base-Base interactions energy: -283.965 where: short stacking energy: -121.285 Base-Backbone interact. energy: -0.127 local terms energy: -132.258566 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -378.319508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.319508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.213073 (E_RNA) where: Base-Base interactions energy: -248.093 where: short stacking energy: -106.336 Base-Backbone interact. energy: -0.164 local terms energy: -130.956070 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -525.477536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.477536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.560468 (E_RNA) where: Base-Base interactions energy: -362.732 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.107 local terms energy: -162.720754 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -492.558348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.558348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.784973 (E_RNA) where: Base-Base interactions energy: -333.545 where: short stacking energy: -141.937 Base-Backbone interact. energy: -0.198 local terms energy: -159.041471 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -465.524068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.524068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.421932 (E_RNA) where: Base-Base interactions energy: -316.413 where: short stacking energy: -141.014 Base-Backbone interact. energy: -0.112 local terms energy: -149.896759 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -44.234 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: 4, replica: 1 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -464.012484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.012484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.147949 (E_RNA) where: Base-Base interactions energy: -316.465 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.129 local terms energy: -147.553335 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -454.691301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.691301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.830142 (E_RNA) where: Base-Base interactions energy: -309.895 where: short stacking energy: -147.123 Base-Backbone interact. energy: 1.766 local terms energy: -146.701333 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -420.567844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.567844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.659887 (E_RNA) where: Base-Base interactions energy: -284.594 where: short stacking energy: -121.486 Base-Backbone interact. energy: 1.220 local terms energy: -137.286115 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -407.969819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.969819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.104828 (E_RNA) where: Base-Base interactions energy: -281.240 where: short stacking energy: -124.710 Base-Backbone interact. energy: 1.033 local terms energy: -127.897756 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -398.553162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.553162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.214268 (E_RNA) where: Base-Base interactions energy: -271.163 where: short stacking energy: -114.821 Base-Backbone interact. energy: -0.117 local terms energy: -127.933621 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -31.528 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: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -393.771115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.771115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.144728 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -108.679 Base-Backbone interact. energy: 0.040 local terms energy: -126.505388 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -27.977 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: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -390.837556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.837556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.588025 (E_RNA) where: Base-Base interactions energy: -262.261 where: short stacking energy: -107.601 Base-Backbone interact. energy: -0.039 local terms energy: -130.288067 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -33.586 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -513.985086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.985086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.150561 (E_RNA) where: Base-Base interactions energy: -350.515 where: short stacking energy: -147.982 Base-Backbone interact. energy: -0.148 local terms energy: -163.487241 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -39.951 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: 350 Temperature: 0.950000 Total energy: -498.325001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.325001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.579569 (E_RNA) where: Base-Base interactions energy: -343.993 where: short stacking energy: -141.159 Base-Backbone interact. energy: -0.821 local terms energy: -153.765484 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -476.788214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.788214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.183813 (E_RNA) where: Base-Base interactions energy: -321.962 where: short stacking energy: -144.745 Base-Backbone interact. energy: -0.049 local terms energy: -155.172181 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -472.864923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.864923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.942299 (E_RNA) where: Base-Base interactions energy: -315.515 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.279 local terms energy: -157.147908 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -47.402 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: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -445.511990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.511990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.568770 (E_RNA) where: Base-Base interactions energy: -295.383 where: short stacking energy: -126.404 Base-Backbone interact. energy: -0.775 local terms energy: -149.410541 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -37.850 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: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -426.544506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.544506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.766485 (E_RNA) where: Base-Base interactions energy: -288.470 where: short stacking energy: -119.506 Base-Backbone interact. energy: -0.205 local terms energy: -138.090898 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -33.111 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: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -433.050562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.050562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.593264 (E_RNA) where: Base-Base interactions energy: -292.203 where: short stacking energy: -129.512 Base-Backbone interact. energy: -0.137 local terms energy: -141.253272 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -392.518462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.518462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.759955 (E_RNA) where: Base-Base interactions energy: -273.526 where: short stacking energy: -121.401 Base-Backbone interact. energy: -0.250 local terms energy: -118.984233 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -33.101 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: 350 Temperature: 1.300000 Total energy: -415.158179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.158179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.544221 (E_RNA) where: Base-Base interactions energy: -289.084 where: short stacking energy: -133.948 Base-Backbone interact. energy: -0.064 local terms energy: -126.396786 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -366.353924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.353924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.082724 (E_RNA) where: Base-Base interactions energy: -258.000 where: short stacking energy: -101.100 Base-Backbone interact. energy: -1.041 local terms energy: -108.041907 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -25.569 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: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -523.596635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.596635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.776487 (E_RNA) where: Base-Base interactions energy: -362.076 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.110 local terms energy: -161.590559 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -43.691 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: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -470.420514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.420514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.540767 (E_RNA) where: Base-Base interactions energy: -313.961 where: short stacking energy: -143.338 Base-Backbone interact. energy: 1.565 local terms energy: -158.144266 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -44.719 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: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -478.020257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.020257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.463602 (E_RNA) where: Base-Base interactions energy: -330.810 where: short stacking energy: -141.198 Base-Backbone interact. energy: -1.304 local terms energy: -146.349438 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -38.013 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: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -462.234362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.234362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.056417 (E_RNA) where: Base-Base interactions energy: -313.196 where: short stacking energy: -147.946 Base-Backbone interact. energy: 0.621 local terms energy: -150.482009 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -434.845965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.845965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.032636 (E_RNA) where: Base-Base interactions energy: -284.913 where: short stacking energy: -118.917 Base-Backbone interact. energy: -0.060 local terms energy: -150.059222 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -429.010012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.010012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.255876 (E_RNA) where: Base-Base interactions energy: -292.835 where: short stacking energy: -129.981 Base-Backbone interact. energy: -0.348 local terms energy: -136.073461 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -36.445 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: 351 Temperature: 1.200000 Total energy: -410.453042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.453042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.632179 (E_RNA) where: Base-Base interactions energy: -279.922 where: short stacking energy: -119.483 Base-Backbone interact. energy: -1.230 local terms energy: -129.480350 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -31.183 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: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -405.041018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.041018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.492991 (E_RNA) where: Base-Base interactions energy: -268.965 where: short stacking energy: -113.837 Base-Backbone interact. energy: -0.079 local terms energy: -136.448772 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -31.948 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: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -401.767104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.767104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.076433 (E_RNA) where: Base-Base interactions energy: -283.717 where: short stacking energy: -107.401 Base-Backbone interact. energy: -0.463 local terms energy: -117.895621 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -34.295 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: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -366.929946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.929946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.965394 (E_RNA) where: Base-Base interactions energy: -247.059 where: short stacking energy: -95.741 Base-Backbone interact. energy: -0.374 local terms energy: -119.531754 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -19.766 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: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -517.241443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.241443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.646024 (E_RNA) where: Base-Base interactions energy: -356.184 where: short stacking energy: -149.536 Base-Backbone interact. energy: 0.449 local terms energy: -161.910792 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -482.080279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.080279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.106085 (E_RNA) where: Base-Base interactions energy: -326.931 where: short stacking energy: -153.934 Base-Backbone interact. energy: -1.181 local terms energy: -153.993952 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -43.134 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: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -459.766526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.766526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.288109 (E_RNA) where: Base-Base interactions energy: -310.981 where: short stacking energy: -140.393 Base-Backbone interact. energy: -0.105 local terms energy: -149.202200 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -38.515 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: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -459.728347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.728347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.740348 (E_RNA) where: Base-Base interactions energy: -314.513 where: short stacking energy: -142.543 Base-Backbone interact. energy: -0.053 local terms energy: -145.174228 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -38.297 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: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -448.229597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.229597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.300323 (E_RNA) where: Base-Base interactions energy: -300.665 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.031 local terms energy: -147.604038 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -41.957 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: 352 Temperature: 1.150000 Total energy: -428.005228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.005228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.218021 (E_RNA) where: Base-Base interactions energy: -298.297 where: short stacking energy: -131.428 Base-Backbone interact. energy: -0.248 local terms energy: -129.673367 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -32.640 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: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -413.219920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.219920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.282299 (E_RNA) where: Base-Base interactions energy: -282.369 where: short stacking energy: -122.484 Base-Backbone interact. energy: -0.130 local terms energy: -131.783010 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -406.282270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.282270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.655347 (E_RNA) where: Base-Base interactions energy: -267.644 where: short stacking energy: -114.352 Base-Backbone interact. energy: -0.353 local terms energy: -138.658426 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -391.970118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.970118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.405463 (E_RNA) where: Base-Base interactions energy: -271.466 where: short stacking energy: -119.301 Base-Backbone interact. energy: -1.082 local terms energy: -119.857223 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -390.054587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.054587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.261302 (E_RNA) where: Base-Base interactions energy: -280.742 where: short stacking energy: -120.706 Base-Backbone interact. energy: -0.276 local terms energy: -109.243463 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -27.920 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: 353 Temperature: 0.900000 Total energy: -520.761417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.761417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.427671 (E_RNA) where: Base-Base interactions energy: -363.697 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.370 local terms energy: -157.360661 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -39.322 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: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -473.632410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.632410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.757182 (E_RNA) where: Base-Base interactions energy: -327.348 where: short stacking energy: -148.158 Base-Backbone interact. energy: 0.073 local terms energy: -146.482024 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -38.147 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: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -473.934623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.934623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.967973 (E_RNA) where: Base-Base interactions energy: -318.562 where: short stacking energy: -137.720 Base-Backbone interact. energy: -0.100 local terms energy: -155.305918 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -452.045943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.045943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.388731 (E_RNA) where: Base-Base interactions energy: -313.338 where: short stacking energy: -142.886 Base-Backbone interact. energy: -0.610 local terms energy: -138.440946 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -34.190 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: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -441.114603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.114603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.205905 (E_RNA) where: Base-Base interactions energy: -297.689 where: short stacking energy: -129.174 Base-Backbone interact. energy: -0.173 local terms energy: -143.343876 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -35.328 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: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -447.337175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.337175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.034010 (E_RNA) where: Base-Base interactions energy: -296.181 where: short stacking energy: -130.253 Base-Backbone interact. energy: -0.064 local terms energy: -151.788644 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -430.295707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.295707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.515317 (E_RNA) where: Base-Base interactions energy: -290.275 where: short stacking energy: -126.636 Base-Backbone interact. energy: -0.687 local terms energy: -139.553047 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -399.238602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.238602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.570989 (E_RNA) where: Base-Base interactions energy: -269.986 where: short stacking energy: -108.837 Base-Backbone interact. energy: 2.060 local terms energy: -131.644885 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -393.925285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.925285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.564831 (E_RNA) where: Base-Base interactions energy: -266.307 where: short stacking energy: -113.398 Base-Backbone interact. energy: 0.683 local terms energy: -128.940877 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -23.771 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: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -378.739608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.739608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.312226 (E_RNA) where: Base-Base interactions energy: -262.073 where: short stacking energy: -102.514 Base-Backbone interact. energy: -0.545 local terms energy: -116.694226 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -21.974 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: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -502.513100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.513100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.827917 (E_RNA) where: Base-Base interactions energy: -337.595 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.700 local terms energy: -164.533589 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -507.080281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.080281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.270455 (E_RNA) where: Base-Base interactions energy: -349.652 where: short stacking energy: -146.857 Base-Backbone interact. energy: -0.383 local terms energy: -157.235337 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -40.481 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: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -476.872815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.872815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.888401 (E_RNA) where: Base-Base interactions energy: -320.185 where: short stacking energy: -146.326 Base-Backbone interact. energy: -0.847 local terms energy: -155.856824 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -43.847 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: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -471.480220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.480220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.684188 (E_RNA) where: Base-Base interactions energy: -315.972 where: short stacking energy: -145.295 Base-Backbone interact. energy: -0.027 local terms energy: -155.685143 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -44.349 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: 354 Temperature: 1.100000 Total energy: -439.489172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.489172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.626533 (E_RNA) where: Base-Base interactions energy: -301.610 where: short stacking energy: -137.111 Base-Backbone interact. energy: -0.238 local terms energy: -137.778645 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -430.489485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.489485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.203855 (E_RNA) where: Base-Base interactions energy: -289.957 where: short stacking energy: -128.364 Base-Backbone interact. energy: -0.086 local terms energy: -141.161154 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -35.651 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: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -426.768778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.768778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.872466 (E_RNA) where: Base-Base interactions energy: -284.840 where: short stacking energy: -113.969 Base-Backbone interact. energy: -1.499 local terms energy: -140.533580 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -403.580415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.580415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.786589 (E_RNA) where: Base-Base interactions energy: -274.319 where: short stacking energy: -109.270 Base-Backbone interact. energy: -0.376 local terms energy: -129.091569 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -29.222 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: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -393.223619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.223619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.401980 (E_RNA) where: Base-Base interactions energy: -276.965 where: short stacking energy: -123.498 Base-Backbone interact. energy: -0.949 local terms energy: -118.487718 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -37.449 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -410.021525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.021525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.549890 (E_RNA) where: Base-Base interactions energy: -265.386 where: short stacking energy: -119.467 Base-Backbone interact. energy: -0.140 local terms energy: -145.024332 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -35.079 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: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -512.741087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.741087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.741087 (E_RNA) where: Base-Base interactions energy: -350.972 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.754 local terms energy: -161.014706 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -502.014976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.014976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.342437 (E_RNA) where: Base-Base interactions energy: -338.292 where: short stacking energy: -134.708 Base-Backbone interact. energy: -0.074 local terms energy: -163.976268 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -40.010 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: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -479.185843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.185843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.643545 (E_RNA) where: Base-Base interactions energy: -321.407 where: short stacking energy: -143.957 Base-Backbone interact. energy: -0.515 local terms energy: -157.721942 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -462.426337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.426337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.630056 (E_RNA) where: Base-Base interactions energy: -312.748 where: short stacking energy: -132.658 Base-Backbone interact. energy: -0.349 local terms energy: -149.533444 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -41.100 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: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -444.211934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.211934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.821852 (E_RNA) where: Base-Base interactions energy: -303.347 where: short stacking energy: -129.633 Base-Backbone interact. energy: -0.689 local terms energy: -140.785710 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -40.117 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: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -446.810089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.810089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.400286 (E_RNA) where: Base-Base interactions energy: -299.048 where: short stacking energy: -132.351 Base-Backbone interact. energy: -1.552 local terms energy: -146.800824 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -418.105993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.105993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.178511 (E_RNA) where: Base-Base interactions energy: -295.585 where: short stacking energy: -125.839 Base-Backbone interact. energy: -0.064 local terms energy: -122.529695 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -32.341 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: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -410.091202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.091202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.070628 (E_RNA) where: Base-Base interactions energy: -282.427 where: short stacking energy: -119.398 Base-Backbone interact. energy: 0.522 local terms energy: -131.165395 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -414.734557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.734557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.477015 (E_RNA) where: Base-Base interactions energy: -291.738 where: short stacking energy: -130.904 Base-Backbone interact. energy: 0.362 local terms energy: -124.101545 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -414.419422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.419422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.782637 (E_RNA) where: Base-Base interactions energy: -276.552 where: short stacking energy: -117.430 Base-Backbone interact. energy: 0.004 local terms energy: -138.235460 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -35.925 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: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -511.164110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.164110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.519701 (E_RNA) where: Base-Base interactions energy: -352.802 where: short stacking energy: -145.943 Base-Backbone interact. energy: -0.093 local terms energy: -158.625068 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -495.629738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.629738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.887693 (E_RNA) where: Base-Base interactions energy: -332.582 where: short stacking energy: -133.954 Base-Backbone interact. energy: -0.303 local terms energy: -163.001983 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -37.914 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -478.879495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.879495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.920228 (E_RNA) where: Base-Base interactions energy: -321.292 where: short stacking energy: -142.642 Base-Backbone interact. energy: -0.412 local terms energy: -157.216548 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -451.464022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.464022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.913091 (E_RNA) where: Base-Base interactions energy: -305.594 where: short stacking energy: -130.363 Base-Backbone interact. energy: -0.719 local terms energy: -145.600591 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -439.281042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.281042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.338114 (E_RNA) where: Base-Base interactions energy: -289.662 where: short stacking energy: -126.057 Base-Backbone interact. energy: -0.175 local terms energy: -149.500666 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -37.632 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: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -443.592807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.592807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.998304 (E_RNA) where: Base-Base interactions energy: -304.188 where: short stacking energy: -138.295 Base-Backbone interact. energy: -0.369 local terms energy: -139.440731 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -37.451 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: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -407.777869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.777869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.305642 (E_RNA) where: Base-Base interactions energy: -289.182 where: short stacking energy: -120.600 Base-Backbone interact. energy: -0.224 local terms energy: -122.899043 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 4.528 (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: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -418.475625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.475625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.980880 (E_RNA) where: Base-Base interactions energy: -274.879 where: short stacking energy: -122.918 Base-Backbone interact. energy: -0.728 local terms energy: -143.374540 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -32.316 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: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -427.013193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.013193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.354580 (E_RNA) where: Base-Base interactions energy: -283.798 where: short stacking energy: -121.255 Base-Backbone interact. energy: 0.024 local terms energy: -143.580822 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -30.059 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: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -380.088310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.088310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.375611 (E_RNA) where: Base-Base interactions energy: -266.165 where: short stacking energy: -109.294 Base-Backbone interact. energy: 2.015 local terms energy: -116.225514 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -506.779125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.779125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.140276 (E_RNA) where: Base-Base interactions energy: -347.083 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.240 local terms energy: -159.817947 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -482.902582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.902582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.279845 (E_RNA) where: Base-Base interactions energy: -323.092 where: short stacking energy: -142.746 Base-Backbone interact. energy: -0.606 local terms energy: -159.582131 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -486.568987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.568987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.673626 (E_RNA) where: Base-Base interactions energy: -336.824 where: short stacking energy: -132.521 Base-Backbone interact. energy: -0.710 local terms energy: -149.139166 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -40.039 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: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -445.717143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.717143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.261073 (E_RNA) where: Base-Base interactions energy: -303.970 where: short stacking energy: -132.509 Base-Backbone interact. energy: -0.730 local terms energy: -141.561313 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -447.023849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.023849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.260974 (E_RNA) where: Base-Base interactions energy: -303.312 where: short stacking energy: -128.878 Base-Backbone interact. energy: -1.156 local terms energy: -142.793804 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -428.830981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.830981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.102975 (E_RNA) where: Base-Base interactions energy: -297.879 where: short stacking energy: -128.636 Base-Backbone interact. energy: -0.812 local terms energy: -130.412088 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -36.972 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: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -414.819227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.819227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.854749 (E_RNA) where: Base-Base interactions energy: -283.865 where: short stacking energy: -126.297 Base-Backbone interact. energy: 0.010 local terms energy: -135.000224 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -416.642934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.642934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.732299 (E_RNA) where: Base-Base interactions energy: -290.164 where: short stacking energy: -125.973 Base-Backbone interact. energy: -0.472 local terms energy: -126.096426 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -402.669986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.669986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.776515 (E_RNA) where: Base-Base interactions energy: -280.880 where: short stacking energy: -111.768 Base-Backbone interact. energy: -0.224 local terms energy: -121.673037 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -31.163 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: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -388.557894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.557894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.762502 (E_RNA) where: Base-Base interactions energy: -275.890 where: short stacking energy: -112.068 Base-Backbone interact. energy: -0.015 local terms energy: -112.857092 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -498.846063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.846063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.997578 (E_RNA) where: Base-Base interactions energy: -333.346 where: short stacking energy: -160.912 Base-Backbone interact. energy: -0.394 local terms energy: -165.257902 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -46.739 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: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -496.177822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.177822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.362112 (E_RNA) where: Base-Base interactions energy: -340.387 where: short stacking energy: -138.966 Base-Backbone interact. energy: 1.865 local terms energy: -157.840136 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -40.102 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: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -458.710414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.710414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.338304 (E_RNA) where: Base-Base interactions energy: -302.652 where: short stacking energy: -133.142 Base-Backbone interact. energy: -0.195 local terms energy: -156.491692 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -461.713756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.713756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.995536 (E_RNA) where: Base-Base interactions energy: -305.308 where: short stacking energy: -128.224 Base-Backbone interact. energy: -0.084 local terms energy: -156.603816 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -37.380 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -442.210547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.210547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.500787 (E_RNA) where: Base-Base interactions energy: -310.710 where: short stacking energy: -137.932 Base-Backbone interact. energy: -0.443 local terms energy: -131.348402 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -38.950 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: 358 Temperature: 1.150000 Total energy: -429.732797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.732797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.017439 (E_RNA) where: Base-Base interactions energy: -275.367 where: short stacking energy: -120.078 Base-Backbone interact. energy: -0.163 local terms energy: -154.486686 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -419.547284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.547284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.602382 (E_RNA) where: Base-Base interactions energy: -279.514 where: short stacking energy: -120.083 Base-Backbone interact. energy: -0.129 local terms energy: -139.960174 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -34.597 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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -396.000214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.000214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.677641 (E_RNA) where: Base-Base interactions energy: -274.507 where: short stacking energy: -117.194 Base-Backbone interact. energy: -0.458 local terms energy: -121.713477 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -392.235903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.235903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.717007 (E_RNA) where: Base-Base interactions energy: -276.040 where: short stacking energy: -116.228 Base-Backbone interact. energy: -0.095 local terms energy: -116.581830 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -371.224244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.224244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.124361 (E_RNA) where: Base-Base interactions energy: -257.369 where: short stacking energy: -111.055 Base-Backbone interact. energy: -0.004 local terms energy: -114.751941 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -484.363169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.363169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.483737 (E_RNA) where: Base-Base interactions energy: -323.068 where: short stacking energy: -150.944 Base-Backbone interact. energy: -0.750 local terms energy: -160.665665 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -42.759 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: -496.370393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.370393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.609068 (E_RNA) where: Base-Base interactions energy: -346.095 where: short stacking energy: -137.387 Base-Backbone interact. energy: -0.165 local terms energy: -150.349242 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -41.940 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: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -466.946231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.946231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.063650 (E_RNA) where: Base-Base interactions energy: -314.540 where: short stacking energy: -136.355 Base-Backbone interact. energy: -0.224 local terms energy: -152.299283 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -39.122 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: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -451.708124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.708124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.859666 (E_RNA) where: Base-Base interactions energy: -303.025 where: short stacking energy: -137.851 Base-Backbone interact. energy: 0.291 local terms energy: -149.126446 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -41.768 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: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -446.479765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.479765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.526930 (E_RNA) where: Base-Base interactions energy: -303.898 where: short stacking energy: -138.675 Base-Backbone interact. energy: -0.067 local terms energy: -142.562351 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -37.633 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: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -420.852771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.852771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.258431 (E_RNA) where: Base-Base interactions energy: -285.089 where: short stacking energy: -124.783 Base-Backbone interact. energy: -0.089 local terms energy: -136.081087 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -34.234 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: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -424.512136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.512136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.631875 (E_RNA) where: Base-Base interactions energy: -292.922 where: short stacking energy: -118.579 Base-Backbone interact. energy: 0.861 local terms energy: -132.571467 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -419.473384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.473384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.742250 (E_RNA) where: Base-Base interactions energy: -280.550 where: short stacking energy: -118.615 Base-Backbone interact. energy: -1.348 local terms energy: -137.844571 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -389.426750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.426750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.668810 (E_RNA) where: Base-Base interactions energy: -266.351 where: short stacking energy: -105.279 Base-Backbone interact. energy: 0.080 local terms energy: -123.397861 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -398.172616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.172616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.484719 (E_RNA) where: Base-Base interactions energy: -266.892 where: short stacking energy: -106.424 Base-Backbone interact. energy: -0.567 local terms energy: -131.025639 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -497.393113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.393113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.880563 (E_RNA) where: Base-Base interactions energy: -339.845 where: short stacking energy: -138.188 Base-Backbone interact. energy: -0.149 local terms energy: -157.886147 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -491.396618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.396618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.940170 (E_RNA) where: Base-Base interactions energy: -335.639 where: short stacking energy: -137.606 Base-Backbone interact. energy: -0.410 local terms energy: -155.891630 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -471.634742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.634742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.048069 (E_RNA) where: Base-Base interactions energy: -311.709 where: short stacking energy: -143.638 Base-Backbone interact. energy: 0.181 local terms energy: -160.520640 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -461.838263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.838263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.891481 (E_RNA) where: Base-Base interactions energy: -315.117 where: short stacking energy: -141.806 Base-Backbone interact. energy: -0.214 local terms energy: -146.560575 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -41.493 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: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -449.893755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.893755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.135495 (E_RNA) where: Base-Base interactions energy: -301.918 where: short stacking energy: -134.375 Base-Backbone interact. energy: -2.171 local terms energy: -146.046389 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -39.118 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: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -458.191218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.191218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.739480 (E_RNA) where: Base-Base interactions energy: -309.349 where: short stacking energy: -146.265 Base-Backbone interact. energy: -0.059 local terms energy: -149.331161 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -413.862998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.862998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.306922 (E_RNA) where: Base-Base interactions energy: -293.964 where: short stacking energy: -121.412 Base-Backbone interact. energy: 1.306 local terms energy: -121.648068 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -390.902983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.902983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.267015 (E_RNA) where: Base-Base interactions energy: -271.766 where: short stacking energy: -106.958 Base-Backbone interact. energy: -0.775 local terms energy: -118.726117 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -394.576754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.576754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.135107 (E_RNA) where: Base-Base interactions energy: -282.509 where: short stacking energy: -123.885 Base-Backbone interact. energy: -0.680 local terms energy: -111.945800 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -379.896377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.896377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.268491 (E_RNA) where: Base-Base interactions energy: -266.744 where: short stacking energy: -108.971 Base-Backbone interact. energy: -0.362 local terms energy: -113.162603 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -27.305 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: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -488.124800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.124800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.226005 (E_RNA) where: Base-Base interactions energy: -324.351 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.442 local terms energy: -163.432958 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -47.681 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: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -486.899559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.899559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.465854 (E_RNA) where: Base-Base interactions energy: -345.347 where: short stacking energy: -147.750 Base-Backbone interact. energy: -0.232 local terms energy: -141.886552 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -477.601830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.601830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.041131 (E_RNA) where: Base-Base interactions energy: -321.225 where: short stacking energy: -134.598 Base-Backbone interact. energy: -1.005 local terms energy: -155.811252 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -469.533334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.533334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.543242 (E_RNA) where: Base-Base interactions energy: -320.516 where: short stacking energy: -144.568 Base-Backbone interact. energy: 2.271 local terms energy: -151.297963 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -40.836 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: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -443.340422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.340422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.858908 (E_RNA) where: Base-Base interactions energy: -301.907 where: short stacking energy: -134.446 Base-Backbone interact. energy: -1.117 local terms energy: -140.835808 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -420.211646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.211646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.987351 (E_RNA) where: Base-Base interactions energy: -283.846 where: short stacking energy: -121.691 Base-Backbone interact. energy: -1.152 local terms energy: -135.989270 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -32.150 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -455.739648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.739648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.857912 (E_RNA) where: Base-Base interactions energy: -316.187 where: short stacking energy: -148.402 Base-Backbone interact. energy: -0.519 local terms energy: -139.151777 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -44.940 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: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -401.371259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.371259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.528195 (E_RNA) where: Base-Base interactions energy: -259.941 where: short stacking energy: -101.227 Base-Backbone interact. energy: -0.120 local terms energy: -141.466513 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -30.076 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: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -430.410967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.410967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.555002 (E_RNA) where: Base-Base interactions energy: -288.958 where: short stacking energy: -118.599 Base-Backbone interact. energy: -0.106 local terms energy: -141.490963 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -386.308222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.308222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.066057 (E_RNA) where: Base-Base interactions energy: -256.503 where: short stacking energy: -111.211 Base-Backbone interact. energy: -0.223 local terms energy: -130.339884 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -33.322 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: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -517.776460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.776460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.947751 (E_RNA) where: Base-Base interactions energy: -356.435 where: short stacking energy: -147.466 Base-Backbone interact. energy: -0.159 local terms energy: -161.353730 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -43.872 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: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -474.775760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.775760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.845514 (E_RNA) where: Base-Base interactions energy: -313.032 where: short stacking energy: -148.192 Base-Backbone interact. energy: -0.052 local terms energy: -161.761851 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -43.191 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -473.061929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.061929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.503768 (E_RNA) where: Base-Base interactions energy: -328.863 where: short stacking energy: -150.665 Base-Backbone interact. energy: 3.429 local terms energy: -148.069748 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -40.675 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: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -447.461748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.461748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.626204 (E_RNA) where: Base-Base interactions energy: -299.128 where: short stacking energy: -119.334 Base-Backbone interact. energy: -0.017 local terms energy: -148.481125 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -37.595 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: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -433.551387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.551387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.065742 (E_RNA) where: Base-Base interactions energy: -287.321 where: short stacking energy: -129.504 Base-Backbone interact. energy: -0.343 local terms energy: -146.400891 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -34.035 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: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -445.163268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.163268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.835342 (E_RNA) where: Base-Base interactions energy: -305.666 where: short stacking energy: -145.495 Base-Backbone interact. energy: -0.026 local terms energy: -140.144006 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -421.453439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.453439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.073853 (E_RNA) where: Base-Base interactions energy: -292.209 where: short stacking energy: -130.270 Base-Backbone interact. energy: 0.344 local terms energy: -130.208824 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -36.681 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: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -412.929036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.929036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.612346 (E_RNA) where: Base-Base interactions energy: -277.269 where: short stacking energy: -117.194 Base-Backbone interact. energy: -0.111 local terms energy: -136.232261 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -414.521964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.521964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.784347 (E_RNA) where: Base-Base interactions energy: -275.636 where: short stacking energy: -114.972 Base-Backbone interact. energy: -0.110 local terms energy: -139.037913 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -391.945721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.945721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.579861 (E_RNA) where: Base-Base interactions energy: -270.480 where: short stacking energy: -112.644 Base-Backbone interact. energy: -0.214 local terms energy: -121.885741 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -519.537203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.537203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.593909 (E_RNA) where: Base-Base interactions energy: -350.816 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.245 local terms energy: -168.533188 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.240 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: 363 Temperature: 0.950000 Total energy: -464.261372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.261372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.732533 (E_RNA) where: Base-Base interactions energy: -309.211 where: short stacking energy: -143.497 Base-Backbone interact. energy: -0.317 local terms energy: -155.204577 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -482.237915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.237915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.330443 (E_RNA) where: Base-Base interactions energy: -323.830 where: short stacking energy: -143.973 Base-Backbone interact. energy: -0.687 local terms energy: -157.814058 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -43.695 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: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -454.174735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.174735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.248753 (E_RNA) where: Base-Base interactions energy: -314.134 where: short stacking energy: -149.111 Base-Backbone interact. energy: -0.068 local terms energy: -140.046712 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -450.635191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.635191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.734322 (E_RNA) where: Base-Base interactions energy: -302.535 where: short stacking energy: -134.551 Base-Backbone interact. energy: -0.064 local terms energy: -148.135572 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -439.136900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.136900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.523667 (E_RNA) where: Base-Base interactions energy: -295.161 where: short stacking energy: -123.189 Base-Backbone interact. energy: 0.211 local terms energy: -144.573466 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -36.280 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -424.564523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.564523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.738615 (E_RNA) where: Base-Base interactions energy: -286.991 where: short stacking energy: -123.309 Base-Backbone interact. energy: -0.427 local terms energy: -137.320123 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -28.167 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: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -413.595088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.595088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.827206 (E_RNA) where: Base-Base interactions energy: -288.900 where: short stacking energy: -122.010 Base-Backbone interact. energy: 0.538 local terms energy: -125.465239 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -410.689050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.689050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.380184 (E_RNA) where: Base-Base interactions energy: -282.130 where: short stacking energy: -122.756 Base-Backbone interact. energy: -0.226 local terms energy: -129.023344 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -35.797 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: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -381.967510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.967510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.318880 (E_RNA) where: Base-Base interactions energy: -265.884 where: short stacking energy: -98.356 Base-Backbone interact. energy: -0.320 local terms energy: -116.115164 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -27.933 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: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -518.926551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.926551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.057032 (E_RNA) where: Base-Base interactions energy: -357.831 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.352 local terms energy: -160.874208 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -45.253 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: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -470.586355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.586355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.878070 (E_RNA) where: Base-Base interactions energy: -311.667 where: short stacking energy: -142.555 Base-Backbone interact. energy: -0.347 local terms energy: -158.864638 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -39.123 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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -463.675914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.675914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.771284 (E_RNA) where: Base-Base interactions energy: -308.472 where: short stacking energy: -147.964 Base-Backbone interact. energy: 0.348 local terms energy: -155.647664 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -41.072 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: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -448.730215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.730215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.776960 (E_RNA) where: Base-Base interactions energy: -306.201 where: short stacking energy: -133.972 Base-Backbone interact. energy: 0.966 local terms energy: -143.541874 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -34.270 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: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -461.545281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.545281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.725392 (E_RNA) where: Base-Base interactions energy: -306.045 where: short stacking energy: -138.086 Base-Backbone interact. energy: -0.114 local terms energy: -155.566906 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -438.463127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.463127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.615712 (E_RNA) where: Base-Base interactions energy: -298.280 where: short stacking energy: -128.237 Base-Backbone interact. energy: -0.202 local terms energy: -140.133590 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -35.232 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: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -423.953417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.953417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.113340 (E_RNA) where: Base-Base interactions energy: -280.473 where: short stacking energy: -113.514 Base-Backbone interact. energy: -0.932 local terms energy: -142.708469 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -38.609 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: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -397.756767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.756767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.862108 (E_RNA) where: Base-Base interactions energy: -273.468 where: short stacking energy: -110.888 Base-Backbone interact. energy: -0.303 local terms energy: -124.090982 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -26.340 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: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -392.830575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.830575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.636908 (E_RNA) where: Base-Base interactions energy: -281.534 where: short stacking energy: -112.916 Base-Backbone interact. energy: -0.512 local terms energy: -111.590505 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -22.100 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: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -394.575721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.575721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.513291 (E_RNA) where: Base-Base interactions energy: -276.381 where: short stacking energy: -113.908 Base-Backbone interact. energy: 1.368 local terms energy: -120.500165 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -30.966 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -510.978965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.978965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.147609 (E_RNA) where: Base-Base interactions energy: -357.701 where: short stacking energy: -146.329 Base-Backbone interact. energy: 0.048 local terms energy: -153.493814 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -483.163123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.163123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.388722 (E_RNA) where: Base-Base interactions energy: -317.111 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.098 local terms energy: -166.179533 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -468.769273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.769273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.025936 (E_RNA) where: Base-Base interactions energy: -324.129 where: short stacking energy: -146.950 Base-Backbone interact. energy: -0.422 local terms energy: -144.474487 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -39.970 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: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -463.810825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.810825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.106871 (E_RNA) where: Base-Base interactions energy: -316.883 where: short stacking energy: -146.028 Base-Backbone interact. energy: 0.083 local terms energy: -147.306808 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -34.899 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: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -437.160166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.160166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.300649 (E_RNA) where: Base-Base interactions energy: -298.921 where: short stacking energy: -127.920 Base-Backbone interact. energy: -0.197 local terms energy: -138.181831 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -33.726 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: 365 Temperature: 1.150000 Total energy: -425.959441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.959441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.243152 (E_RNA) where: Base-Base interactions energy: -291.265 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.263 local terms energy: -134.715776 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -33.117 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: 365 Temperature: 1.200000 Total energy: -433.290206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.290206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.373688 (E_RNA) where: Base-Base interactions energy: -295.994 where: short stacking energy: -128.794 Base-Backbone interact. energy: 0.608 local terms energy: -137.988314 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -32.143 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: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -402.410280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.410280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.746127 (E_RNA) where: Base-Base interactions energy: -276.835 where: short stacking energy: -121.296 Base-Backbone interact. energy: -0.027 local terms energy: -125.884655 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -30.916 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: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -407.685023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.685023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.963194 (E_RNA) where: Base-Base interactions energy: -279.200 where: short stacking energy: -121.209 Base-Backbone interact. energy: -0.132 local terms energy: -128.630943 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -36.788 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: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -398.825154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.825154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.041190 (E_RNA) where: Base-Base interactions energy: -275.906 where: short stacking energy: -112.336 Base-Backbone interact. energy: -0.687 local terms energy: -122.448007 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -31.379 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: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -514.043954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.043954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.079022 (E_RNA) where: Base-Base interactions energy: -353.998 where: short stacking energy: -141.776 Base-Backbone interact. energy: -0.734 local terms energy: -159.346895 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -44.423 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: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -491.113626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.113626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.225456 (E_RNA) where: Base-Base interactions energy: -334.472 where: short stacking energy: -144.885 Base-Backbone interact. energy: -2.435 local terms energy: -154.318353 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -470.434034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.434034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.855674 (E_RNA) where: Base-Base interactions energy: -311.369 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.061 local terms energy: -159.425381 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -40.649 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -459.832792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.832792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.970926 (E_RNA) where: Base-Base interactions energy: -302.271 where: short stacking energy: -139.266 Base-Backbone interact. energy: -0.295 local terms energy: -157.404461 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -41.940 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: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -442.492023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.492023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.697342 (E_RNA) where: Base-Base interactions energy: -298.541 where: short stacking energy: -140.618 Base-Backbone interact. energy: -0.172 local terms energy: -143.984128 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -39.644 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: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -437.023756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.023756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.224840 (E_RNA) where: Base-Base interactions energy: -299.739 where: short stacking energy: -135.051 Base-Backbone interact. energy: -0.209 local terms energy: -137.276000 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -32.995 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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -429.811252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.811252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.960445 (E_RNA) where: Base-Base interactions energy: -304.036 where: short stacking energy: -137.262 Base-Backbone interact. energy: -0.071 local terms energy: -125.853439 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -30.254 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: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -405.352347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.352347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.096404 (E_RNA) where: Base-Base interactions energy: -281.523 where: short stacking energy: -121.401 Base-Backbone interact. energy: -0.604 local terms energy: -123.968896 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -411.602311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.602311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.164833 (E_RNA) where: Base-Base interactions energy: -279.121 where: short stacking energy: -119.506 Base-Backbone interact. energy: 0.631 local terms energy: -133.674453 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -402.263399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.263399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.624260 (E_RNA) where: Base-Base interactions energy: -280.216 where: short stacking energy: -118.386 Base-Backbone interact. energy: -0.219 local terms energy: -122.188911 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -512.675864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.675864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.844258 (E_RNA) where: Base-Base interactions energy: -349.210 where: short stacking energy: -149.900 Base-Backbone interact. energy: 1.300 local terms energy: -164.934907 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -43.356 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: 367 Temperature: 0.950000 Total energy: -481.095109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.095109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.183148 (E_RNA) where: Base-Base interactions energy: -325.118 where: short stacking energy: -148.380 Base-Backbone interact. energy: -0.692 local terms energy: -155.373531 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -42.263 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: 367 Temperature: 1.000000 Total energy: -474.773104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.773104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.004324 (E_RNA) where: Base-Base interactions energy: -322.973 where: short stacking energy: -149.393 Base-Backbone interact. energy: -0.163 local terms energy: -151.868214 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -44.059 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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -461.436717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.436717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.519576 (E_RNA) where: Base-Base interactions energy: -310.828 where: short stacking energy: -142.680 Base-Backbone interact. energy: -0.080 local terms energy: -150.611392 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -39.614 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -447.836155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.836155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.569741 (E_RNA) where: Base-Base interactions energy: -294.447 where: short stacking energy: -143.808 Base-Backbone interact. energy: -0.058 local terms energy: -154.065433 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -432.832100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.832100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.028038 (E_RNA) where: Base-Base interactions energy: -296.299 where: short stacking energy: -141.348 Base-Backbone interact. energy: -0.669 local terms energy: -137.059812 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -39.592 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: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -415.472877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.472877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.973330 (E_RNA) where: Base-Base interactions energy: -279.669 where: short stacking energy: -114.525 Base-Backbone interact. energy: -0.234 local terms energy: -136.069807 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -410.128689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.128689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.240907 (E_RNA) where: Base-Base interactions energy: -276.536 where: short stacking energy: -120.048 Base-Backbone interact. energy: -0.084 local terms energy: -134.620494 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -387.051136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.051136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.701289 (E_RNA) where: Base-Base interactions energy: -270.372 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.083 local terms energy: -117.246447 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -393.830248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.830248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.744184 (E_RNA) where: Base-Base interactions energy: -264.186 where: short stacking energy: -104.623 Base-Backbone interact. energy: 0.660 local terms energy: -131.218248 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -521.906479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.906479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.963409 (E_RNA) where: Base-Base interactions energy: -359.123 where: short stacking energy: -154.631 Base-Backbone interact. energy: 0.136 local terms energy: -162.975905 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -44.848 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -487.884463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.884463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.938675 (E_RNA) where: Base-Base interactions energy: -336.539 where: short stacking energy: -152.216 Base-Backbone interact. energy: -0.035 local terms energy: -151.364714 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -42.189 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: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -476.969105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.969105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.197277 (E_RNA) where: Base-Base interactions energy: -322.126 where: short stacking energy: -140.857 Base-Backbone interact. energy: -1.004 local terms energy: -154.067381 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -46.106 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -477.323478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.323478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.589605 (E_RNA) where: Base-Base interactions energy: -333.996 where: short stacking energy: -142.879 Base-Backbone interact. energy: -0.085 local terms energy: -143.508877 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -436.937184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.937184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.503104 (E_RNA) where: Base-Base interactions energy: -294.114 where: short stacking energy: -128.537 Base-Backbone interact. energy: -0.379 local terms energy: -143.009834 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -412.926775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.926775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.224009 (E_RNA) where: Base-Base interactions energy: -274.691 where: short stacking energy: -117.044 Base-Backbone interact. energy: -0.489 local terms energy: -138.044172 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -416.273576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.273576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.508380 (E_RNA) where: Base-Base interactions energy: -276.732 where: short stacking energy: -116.536 Base-Backbone interact. energy: 0.108 local terms energy: -139.884346 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -32.296 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: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -418.432501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.432501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.783912 (E_RNA) where: Base-Base interactions energy: -276.785 where: short stacking energy: -124.708 Base-Backbone interact. energy: -0.383 local terms energy: -141.616393 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -41.575 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: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -399.735994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.735994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.231411 (E_RNA) where: Base-Base interactions energy: -277.526 where: short stacking energy: -118.333 Base-Backbone interact. energy: -0.588 local terms energy: -122.117288 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -379.882202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.882202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.136330 (E_RNA) where: Base-Base interactions energy: -267.069 where: short stacking energy: -104.177 Base-Backbone interact. energy: -2.189 local terms energy: -110.878453 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -27.685 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: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -522.087340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.087340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.453297 (E_RNA) where: Base-Base interactions energy: -355.281 where: short stacking energy: -149.174 Base-Backbone interact. energy: -1.000 local terms energy: -166.171656 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -44.926 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: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -485.044875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.044875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.152839 (E_RNA) where: Base-Base interactions energy: -324.198 where: short stacking energy: -149.015 Base-Backbone interact. energy: -0.004 local terms energy: -160.950441 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -44.624 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: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -469.269907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.269907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.431539 (E_RNA) where: Base-Base interactions energy: -317.107 where: short stacking energy: -140.028 Base-Backbone interact. energy: -0.488 local terms energy: -151.836028 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -471.313548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.313548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.335572 (E_RNA) where: Base-Base interactions energy: -319.500 where: short stacking energy: -139.930 Base-Backbone interact. energy: -0.001 local terms energy: -151.834723 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -45.651 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: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -455.285332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.285332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.271675 (E_RNA) where: Base-Base interactions energy: -299.102 where: short stacking energy: -135.957 Base-Backbone interact. energy: -0.202 local terms energy: -156.967566 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -34.859 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: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -432.000667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.000667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.052444 (E_RNA) where: Base-Base interactions energy: -294.352 where: short stacking energy: -129.683 Base-Backbone interact. energy: 1.710 local terms energy: -139.409998 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -36.827 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: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -418.924487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.924487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.488118 (E_RNA) where: Base-Base interactions energy: -288.608 where: short stacking energy: -123.164 Base-Backbone interact. energy: 0.836 local terms energy: -131.715593 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -423.970402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.970402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.320940 (E_RNA) where: Base-Base interactions energy: -291.442 where: short stacking energy: -128.677 Base-Backbone interact. energy: -0.370 local terms energy: -132.508657 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -34.406 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: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -425.843232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.843232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.151017 (E_RNA) where: Base-Base interactions energy: -291.224 where: short stacking energy: -125.474 Base-Backbone interact. energy: -0.031 local terms energy: -134.895502 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -39.135 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: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -378.181106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.181106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.772249 (E_RNA) where: Base-Base interactions energy: -256.257 where: short stacking energy: -100.271 Base-Backbone interact. energy: 0.109 local terms energy: -122.624241 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -521.485132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.485132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.728879 (E_RNA) where: Base-Base interactions energy: -361.389 where: short stacking energy: -148.549 Base-Backbone interact. energy: -2.831 local terms energy: -157.509346 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -476.230347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.230347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.403211 (E_RNA) where: Base-Base interactions energy: -318.913 where: short stacking energy: -141.181 Base-Backbone interact. energy: -1.028 local terms energy: -156.463127 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -39.917 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: 370 Temperature: 1.000000 Total energy: -467.662183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.662183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.220130 (E_RNA) where: Base-Base interactions energy: -317.453 where: short stacking energy: -145.054 Base-Backbone interact. energy: -0.055 local terms energy: -150.712317 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -43.731 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: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -462.773680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.773680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.999354 (E_RNA) where: Base-Base interactions energy: -321.218 where: short stacking energy: -149.996 Base-Backbone interact. energy: -0.017 local terms energy: -141.764985 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -451.943414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.943414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.981630 (E_RNA) where: Base-Base interactions energy: -333.597 where: short stacking energy: -143.313 Base-Backbone interact. energy: -0.144 local terms energy: -118.240518 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -36.002 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: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -433.652182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.652182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.261503 (E_RNA) where: Base-Base interactions energy: -291.832 where: short stacking energy: -121.164 Base-Backbone interact. energy: -0.323 local terms energy: -142.106427 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -41.446 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -440.828033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.828033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.002029 (E_RNA) where: Base-Base interactions energy: -311.124 where: short stacking energy: -131.232 Base-Backbone interact. energy: -0.090 local terms energy: -129.788088 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -30.977 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: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -404.670486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.670486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.769644 (E_RNA) where: Base-Base interactions energy: -266.656 where: short stacking energy: -122.009 Base-Backbone interact. energy: -1.986 local terms energy: -137.127800 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -400.354918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.354918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.710786 (E_RNA) where: Base-Base interactions energy: -279.116 where: short stacking energy: -120.946 Base-Backbone interact. energy: -0.778 local terms energy: -121.816348 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -30.475 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -371.035890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.035890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.041876 (E_RNA) where: Base-Base interactions energy: -260.307 where: short stacking energy: -102.506 Base-Backbone interact. energy: -0.110 local terms energy: -111.624727 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -27.542 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: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -508.977908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.977908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.190683 (E_RNA) where: Base-Base interactions energy: -338.373 where: short stacking energy: -142.761 Base-Backbone interact. energy: -0.333 local terms energy: -170.484541 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -489.228062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.228062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.350054 (E_RNA) where: Base-Base interactions energy: -345.818 where: short stacking energy: -147.497 Base-Backbone interact. energy: -0.379 local terms energy: -143.153176 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -471.103545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.103545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.168196 (E_RNA) where: Base-Base interactions energy: -316.144 where: short stacking energy: -141.926 Base-Backbone interact. energy: -0.004 local terms energy: -155.020487 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -468.389458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.389458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.253356 (E_RNA) where: Base-Base interactions energy: -319.021 where: short stacking energy: -144.295 Base-Backbone interact. energy: -0.121 local terms energy: -150.110853 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -41.099 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: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -452.811853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.811853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.937452 (E_RNA) where: Base-Base interactions energy: -317.645 where: short stacking energy: -138.695 Base-Backbone interact. energy: -0.032 local terms energy: -135.260916 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -38.139 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: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -436.951896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.951896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.360072 (E_RNA) where: Base-Base interactions energy: -293.832 where: short stacking energy: -121.843 Base-Backbone interact. energy: -0.527 local terms energy: -143.001330 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -416.394242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.394242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.699952 (E_RNA) where: Base-Base interactions energy: -286.076 where: short stacking energy: -126.826 Base-Backbone interact. energy: -0.053 local terms energy: -130.570690 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -404.991364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.991364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.650288 (E_RNA) where: Base-Base interactions energy: -280.679 where: short stacking energy: -121.372 Base-Backbone interact. energy: -0.134 local terms energy: -124.837107 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -392.912902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.912902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.254309 (E_RNA) where: Base-Base interactions energy: -260.041 where: short stacking energy: -112.554 Base-Backbone interact. energy: -1.125 local terms energy: -132.088623 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -32.449 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: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -399.682398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.682398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.309515 (E_RNA) where: Base-Base interactions energy: -275.487 where: short stacking energy: -118.360 Base-Backbone interact. energy: -0.108 local terms energy: -124.714590 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -31.055 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -519.032197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.032197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.430192 (E_RNA) where: Base-Base interactions energy: -363.337 where: short stacking energy: -150.009 Base-Backbone interact. energy: -0.191 local terms energy: -155.902850 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -498.621258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.621258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.691190 (E_RNA) where: Base-Base interactions energy: -347.650 where: short stacking energy: -151.184 Base-Backbone interact. energy: 0.030 local terms energy: -151.071936 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -40.145 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: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -474.176066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.176066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.224947 (E_RNA) where: Base-Base interactions energy: -314.558 where: short stacking energy: -139.374 Base-Backbone interact. energy: -0.169 local terms energy: -159.497701 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -39.332 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: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -451.463936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.463936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.810308 (E_RNA) where: Base-Base interactions energy: -306.272 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.106 local terms energy: -145.431599 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -32.916 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: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -453.306846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.306846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.958538 (E_RNA) where: Base-Base interactions energy: -307.473 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.068 local terms energy: -146.417674 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -39.839 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: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -441.603122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.603122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.806679 (E_RNA) where: Base-Base interactions energy: -296.831 where: short stacking energy: -127.004 Base-Backbone interact. energy: 0.913 local terms energy: -145.888750 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -39.663 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: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -412.196295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.196295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.233908 (E_RNA) where: Base-Base interactions energy: -284.598 where: short stacking energy: -111.282 Base-Backbone interact. energy: -1.351 local terms energy: -126.285284 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -34.070 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: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -401.027967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.027967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.315994 (E_RNA) where: Base-Base interactions energy: -275.191 where: short stacking energy: -118.842 Base-Backbone interact. energy: -0.262 local terms energy: -125.863377 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -399.663908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.663908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.204786 (E_RNA) where: Base-Base interactions energy: -279.517 where: short stacking energy: -118.501 Base-Backbone interact. energy: 1.287 local terms energy: -121.974281 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -30.388 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: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -394.147678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.147678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.372571 (E_RNA) where: Base-Base interactions energy: -287.496 where: short stacking energy: -120.014 Base-Backbone interact. energy: 0.067 local terms energy: -106.943918 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -33.901 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: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -524.118025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.118025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.312104 (E_RNA) where: Base-Base interactions energy: -364.740 where: short stacking energy: -153.402 Base-Backbone interact. energy: -0.183 local terms energy: -159.389197 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -47.040 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: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -498.173512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.173512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.751857 (E_RNA) where: Base-Base interactions energy: -347.697 where: short stacking energy: -149.317 Base-Backbone interact. energy: -0.007 local terms energy: -151.048125 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -470.475508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.475508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.139371 (E_RNA) where: Base-Base interactions energy: -322.227 where: short stacking energy: -146.588 Base-Backbone interact. energy: -0.335 local terms energy: -148.577847 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -454.957402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.957402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.197028 (E_RNA) where: Base-Base interactions energy: -309.804 where: short stacking energy: -132.192 Base-Backbone interact. energy: -0.101 local terms energy: -145.292307 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -35.437 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: 373 Temperature: 1.100000 Total energy: -445.988071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.988071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.201672 (E_RNA) where: Base-Base interactions energy: -296.815 where: short stacking energy: -134.406 Base-Backbone interact. energy: 0.261 local terms energy: -149.648200 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -39.539 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: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -436.024414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.024414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.672044 (E_RNA) where: Base-Base interactions energy: -301.413 where: short stacking energy: -141.379 Base-Backbone interact. energy: -0.159 local terms energy: -135.100094 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -36.690 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -434.352600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.352600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.670554 (E_RNA) where: Base-Base interactions energy: -287.338 where: short stacking energy: -122.248 Base-Backbone interact. energy: 0.864 local terms energy: -148.196633 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -36.276 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: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -411.540560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.540560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.932792 (E_RNA) where: Base-Base interactions energy: -271.284 where: short stacking energy: -114.017 Base-Backbone interact. energy: -0.075 local terms energy: -140.573354 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -389.505306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.505306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.006334 (E_RNA) where: Base-Base interactions energy: -276.403 where: short stacking energy: -114.215 Base-Backbone interact. energy: -0.463 local terms energy: -113.140985 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -386.777150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.777150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.353541 (E_RNA) where: Base-Base interactions energy: -270.754 where: short stacking energy: -110.025 Base-Backbone interact. energy: -1.781 local terms energy: -114.818250 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -27.604 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: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -519.936380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.936380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.065211 (E_RNA) where: Base-Base interactions energy: -357.358 where: short stacking energy: -145.271 Base-Backbone interact. energy: -1.072 local terms energy: -161.635459 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -498.268865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.268865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.509678 (E_RNA) where: Base-Base interactions energy: -343.461 where: short stacking energy: -146.084 Base-Backbone interact. energy: -0.058 local terms energy: -154.990230 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -40.365 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: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -473.137394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.137394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.583218 (E_RNA) where: Base-Base interactions energy: -318.130 where: short stacking energy: -132.160 Base-Backbone interact. energy: -0.754 local terms energy: -154.699591 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -36.261 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: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -465.570791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.570791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.704958 (E_RNA) where: Base-Base interactions energy: -317.526 where: short stacking energy: -146.871 Base-Backbone interact. energy: -0.064 local terms energy: -148.114116 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -42.874 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: 374 Temperature: 1.100000 Total energy: -456.159851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.159851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.480887 (E_RNA) where: Base-Base interactions energy: -292.595 where: short stacking energy: -122.890 Base-Backbone interact. energy: -0.206 local terms energy: -163.680220 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -40.559 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: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -435.046275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.046275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.225402 (E_RNA) where: Base-Base interactions energy: -296.013 where: short stacking energy: -128.441 Base-Backbone interact. energy: -0.427 local terms energy: -138.785608 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -425.878878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.878878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.479464 (E_RNA) where: Base-Base interactions energy: -283.163 where: short stacking energy: -132.481 Base-Backbone interact. energy: -0.145 local terms energy: -143.170649 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -413.299196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.299196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.680716 (E_RNA) where: Base-Base interactions energy: -276.823 where: short stacking energy: -119.797 Base-Backbone interact. energy: -0.244 local terms energy: -136.613942 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -30.452 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -405.143139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.143139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.547705 (E_RNA) where: Base-Base interactions energy: -278.300 where: short stacking energy: -110.262 Base-Backbone interact. energy: 0.641 local terms energy: -127.888236 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -397.344076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.344076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.809651 (E_RNA) where: Base-Base interactions energy: -266.023 where: short stacking energy: -110.088 Base-Backbone interact. energy: -0.571 local terms energy: -131.215547 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -29.431 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: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -514.976873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.976873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.298756 (E_RNA) where: Base-Base interactions energy: -362.046 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.230 local terms energy: -153.023159 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -482.017358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.017358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.476073 (E_RNA) where: Base-Base interactions energy: -335.830 where: short stacking energy: -142.604 Base-Backbone interact. energy: -0.084 local terms energy: -146.561546 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -463.508903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.508903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.982285 (E_RNA) where: Base-Base interactions energy: -314.579 where: short stacking energy: -144.281 Base-Backbone interact. energy: -0.162 local terms energy: -149.241598 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -468.922799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.922799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.002057 (E_RNA) where: Base-Base interactions energy: -308.737 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.163 local terms energy: -160.102310 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -44.481 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: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -463.767553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.767553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.871265 (E_RNA) where: Base-Base interactions energy: -308.015 where: short stacking energy: -131.135 Base-Backbone interact. energy: -1.111 local terms energy: -154.745343 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -39.936 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: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -429.585755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.585755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.034862 (E_RNA) where: Base-Base interactions energy: -290.454 where: short stacking energy: -126.117 Base-Backbone interact. energy: -0.078 local terms energy: -139.503067 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -428.345580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.345580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.994390 (E_RNA) where: Base-Base interactions energy: -282.129 where: short stacking energy: -130.273 Base-Backbone interact. energy: 0.084 local terms energy: -146.948925 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -401.649132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.649132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.108573 (E_RNA) where: Base-Base interactions energy: -283.944 where: short stacking energy: -118.349 Base-Backbone interact. energy: -0.495 local terms energy: -117.669218 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -31.564 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -386.625331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.625331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.923991 (E_RNA) where: Base-Base interactions energy: -265.206 where: short stacking energy: -100.870 Base-Backbone interact. energy: -0.932 local terms energy: -120.785787 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -22.769 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: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -371.645403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.645403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.113748 (E_RNA) where: Base-Base interactions energy: -250.403 where: short stacking energy: -102.624 Base-Backbone interact. energy: -0.667 local terms energy: -121.043739 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -25.341 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: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -487.342163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.342163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.370110 (E_RNA) where: Base-Base interactions energy: -340.157 where: short stacking energy: -139.064 Base-Backbone interact. energy: -0.436 local terms energy: -146.776529 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -37.777 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: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -490.445126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.445126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.803077 (E_RNA) where: Base-Base interactions energy: -338.733 where: short stacking energy: -137.020 Base-Backbone interact. energy: -0.211 local terms energy: -151.859229 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -465.907027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.907027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.236414 (E_RNA) where: Base-Base interactions energy: -306.545 where: short stacking energy: -151.074 Base-Backbone interact. energy: -0.353 local terms energy: -159.338098 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -452.011647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.011647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.252428 (E_RNA) where: Base-Base interactions energy: -307.838 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.415 local terms energy: -143.999976 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -40.435 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: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -419.981362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.981362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.133756 (E_RNA) where: Base-Base interactions energy: -294.300 where: short stacking energy: -136.156 Base-Backbone interact. energy: 0.497 local terms energy: -126.330707 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -438.767366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.767366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.314110 (E_RNA) where: Base-Base interactions energy: -295.771 where: short stacking energy: -134.719 Base-Backbone interact. energy: -0.289 local terms energy: -143.253770 where: bonds (distance) C4'-P energy: -34.308 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -30.489 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -425.614724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.614724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.182995 (E_RNA) where: Base-Base interactions energy: -292.341 where: short stacking energy: -127.750 Base-Backbone interact. energy: 0.049 local terms energy: -133.891763 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -32.931 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: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -434.384536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.384536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.765469 (E_RNA) where: Base-Base interactions energy: -307.810 where: short stacking energy: -138.324 Base-Backbone interact. energy: -0.514 local terms energy: -126.442130 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -394.364570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.364570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.775058 (E_RNA) where: Base-Base interactions energy: -278.892 where: short stacking energy: -116.937 Base-Backbone interact. energy: -0.494 local terms energy: -115.389677 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -26.070 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: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -386.911611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.911611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.060711 (E_RNA) where: Base-Base interactions energy: -275.767 where: short stacking energy: -101.905 Base-Backbone interact. energy: -0.608 local terms energy: -110.685033 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -26.125 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: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -514.616545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.616545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.323666 (E_RNA) where: Base-Base interactions energy: -356.306 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.147 local terms energy: -158.870369 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -46.898 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: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -455.556321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.556321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.603394 (E_RNA) where: Base-Base interactions energy: -312.701 where: short stacking energy: -135.852 Base-Backbone interact. energy: -0.104 local terms energy: -143.798887 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -460.146032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.146032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.508880 (E_RNA) where: Base-Base interactions energy: -300.308 where: short stacking energy: -136.648 Base-Backbone interact. energy: 0.566 local terms energy: -160.767399 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -444.957958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.957958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.679958 (E_RNA) where: Base-Base interactions energy: -310.632 where: short stacking energy: -136.671 Base-Backbone interact. energy: -0.933 local terms energy: -134.115524 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -431.460672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.460672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.609528 (E_RNA) where: Base-Base interactions energy: -283.727 where: short stacking energy: -118.790 Base-Backbone interact. energy: -1.141 local terms energy: -146.741758 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -419.703340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.703340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.977832 (E_RNA) where: Base-Base interactions energy: -286.113 where: short stacking energy: -118.542 Base-Backbone interact. energy: -0.026 local terms energy: -133.839256 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -416.623194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.623194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.782343 (E_RNA) where: Base-Base interactions energy: -295.062 where: short stacking energy: -127.370 Base-Backbone interact. energy: -0.275 local terms energy: -121.444970 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -32.634 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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -406.837843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.837843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.065031 (E_RNA) where: Base-Base interactions energy: -279.258 where: short stacking energy: -127.283 Base-Backbone interact. energy: -0.164 local terms energy: -127.642907 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -28.238 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -402.366706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.366706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.773668 (E_RNA) where: Base-Base interactions energy: -272.836 where: short stacking energy: -117.928 Base-Backbone interact. energy: -1.748 local terms energy: -128.189407 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -381.643295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.643295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.163216 (E_RNA) where: Base-Base interactions energy: -270.728 where: short stacking energy: -112.998 Base-Backbone interact. energy: 2.533 local terms energy: -113.967970 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -29.984 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: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -514.930067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.930067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.264738 (E_RNA) where: Base-Base interactions energy: -347.076 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.087 local terms energy: -168.101899 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -494.510575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.510575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.697539 (E_RNA) where: Base-Base interactions energy: -329.613 where: short stacking energy: -146.675 Base-Backbone interact. energy: -0.499 local terms energy: -164.585456 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -44.152 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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -472.581625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.581625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.747788 (E_RNA) where: Base-Base interactions energy: -330.479 where: short stacking energy: -143.187 Base-Backbone interact. energy: 0.008 local terms energy: -142.277530 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -447.669100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.669100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.969899 (E_RNA) where: Base-Base interactions energy: -310.140 where: short stacking energy: -137.691 Base-Backbone interact. energy: -0.517 local terms energy: -137.313379 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -445.601787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.601787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.803569 (E_RNA) where: Base-Base interactions energy: -305.180 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.844 local terms energy: -139.780359 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -35.633 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: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -424.679357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.679357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.320808 (E_RNA) where: Base-Base interactions energy: -292.064 where: short stacking energy: -127.657 Base-Backbone interact. energy: 0.101 local terms energy: -133.357543 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -29.836 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: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -436.397526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.397526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.683287 (E_RNA) where: Base-Base interactions energy: -300.327 where: short stacking energy: -132.314 Base-Backbone interact. energy: -0.398 local terms energy: -135.958984 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -31.318 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: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -411.074597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.074597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.304322 (E_RNA) where: Base-Base interactions energy: -274.931 where: short stacking energy: -113.463 Base-Backbone interact. energy: -0.212 local terms energy: -136.161439 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -388.685404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.685404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.412535 (E_RNA) where: Base-Base interactions energy: -263.154 where: short stacking energy: -107.830 Base-Backbone interact. energy: -0.782 local terms energy: -125.475986 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -32.747 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: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -393.772564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.772564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.403428 (E_RNA) where: Base-Base interactions energy: -266.169 where: short stacking energy: -114.750 Base-Backbone interact. energy: -0.531 local terms energy: -127.703617 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -32.206 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -485.822169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.822169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.917732 (E_RNA) where: Base-Base interactions energy: -323.157 where: short stacking energy: -134.038 Base-Backbone interact. energy: -0.091 local terms energy: -162.669637 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -492.821056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.821056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.952383 (E_RNA) where: Base-Base interactions energy: -345.114 where: short stacking energy: -147.457 Base-Backbone interact. energy: -0.259 local terms energy: -147.578593 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -456.950111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.950111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.313693 (E_RNA) where: Base-Base interactions energy: -306.736 where: short stacking energy: -125.593 Base-Backbone interact. energy: -0.461 local terms energy: -150.115942 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -36.836 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: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -457.754501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.754501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.481470 (E_RNA) where: Base-Base interactions energy: -301.037 where: short stacking energy: -136.046 Base-Backbone interact. energy: -0.327 local terms energy: -157.117465 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -42.886 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: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -440.511429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.511429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.816365 (E_RNA) where: Base-Base interactions energy: -301.349 where: short stacking energy: -138.932 Base-Backbone interact. energy: 0.043 local terms energy: -139.510586 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -438.618774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.618774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.076889 (E_RNA) where: Base-Base interactions energy: -304.463 where: short stacking energy: -126.499 Base-Backbone interact. energy: -0.566 local terms energy: -134.047617 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -34.195 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: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -417.113184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.113184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.247110 (E_RNA) where: Base-Base interactions energy: -284.399 where: short stacking energy: -118.550 Base-Backbone interact. energy: -0.150 local terms energy: -132.698553 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -31.934 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: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -414.224413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.224413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.459774 (E_RNA) where: Base-Base interactions energy: -287.344 where: short stacking energy: -123.199 Base-Backbone interact. energy: 1.005 local terms energy: -128.120805 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -389.930921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.930921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.118860 (E_RNA) where: Base-Base interactions energy: -276.528 where: short stacking energy: -108.008 Base-Backbone interact. energy: -0.377 local terms energy: -113.214298 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -25.702 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: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -404.243757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.243757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.718507 (E_RNA) where: Base-Base interactions energy: -280.575 where: short stacking energy: -114.566 Base-Backbone interact. energy: -0.365 local terms energy: -123.778867 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -41.413 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: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -501.971224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.971224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.178116 (E_RNA) where: Base-Base interactions energy: -345.829 where: short stacking energy: -150.979 Base-Backbone interact. energy: -0.357 local terms energy: -155.991904 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -495.313334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.313334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.498514 (E_RNA) where: Base-Base interactions energy: -335.778 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.005 local terms energy: -159.714954 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -462.619280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.619280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.698665 (E_RNA) where: Base-Base interactions energy: -314.015 where: short stacking energy: -137.024 Base-Backbone interact. energy: -0.516 local terms energy: -148.166787 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -449.410487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.410487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.669530 (E_RNA) where: Base-Base interactions energy: -306.206 where: short stacking energy: -134.882 Base-Backbone interact. energy: -0.943 local terms energy: -142.519900 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -37.862 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: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -469.617880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.617880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.837563 (E_RNA) where: Base-Base interactions energy: -313.883 where: short stacking energy: -140.115 Base-Backbone interact. energy: -0.170 local terms energy: -155.785482 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -45.203 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: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -423.950563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.950563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.260300 (E_RNA) where: Base-Base interactions energy: -288.774 where: short stacking energy: -123.710 Base-Backbone interact. energy: 0.145 local terms energy: -135.632193 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -418.574334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.574334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.323875 (E_RNA) where: Base-Base interactions energy: -291.557 where: short stacking energy: -129.472 Base-Backbone interact. energy: 0.791 local terms energy: -128.557923 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -35.686 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: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -396.646722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.646722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.271084 (E_RNA) where: Base-Base interactions energy: -278.150 where: short stacking energy: -125.498 Base-Backbone interact. energy: -0.220 local terms energy: -118.901251 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -26.685 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: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -401.302277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.302277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.875026 (E_RNA) where: Base-Base interactions energy: -260.865 where: short stacking energy: -109.660 Base-Backbone interact. energy: -0.228 local terms energy: -143.782780 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -32.710 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -398.328873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.328873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.439911 (E_RNA) where: Base-Base interactions energy: -276.781 where: short stacking energy: -113.802 Base-Backbone interact. energy: -1.314 local terms energy: -120.344468 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -31.441 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: 381 Temperature: 0.900000 Total energy: -499.010075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.010075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.295642 (E_RNA) where: Base-Base interactions energy: -341.064 where: short stacking energy: -145.891 Base-Backbone interact. energy: -0.737 local terms energy: -157.494976 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -473.029730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.029730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.358457 (E_RNA) where: Base-Base interactions energy: -324.384 where: short stacking energy: -139.547 Base-Backbone interact. energy: 0.930 local terms energy: -149.905000 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -478.927251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.927251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.094854 (E_RNA) where: Base-Base interactions energy: -322.628 where: short stacking energy: -142.301 Base-Backbone interact. energy: 0.140 local terms energy: -156.606976 where: bonds (distance) C4'-P energy: -31.728 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -449.399279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.399279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.583385 (E_RNA) where: Base-Base interactions energy: -301.946 where: short stacking energy: -139.682 Base-Backbone interact. energy: -0.134 local terms energy: -147.503319 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -41.232 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: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -467.436608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.436608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.581255 (E_RNA) where: Base-Base interactions energy: -324.753 where: short stacking energy: -156.959 Base-Backbone interact. energy: 0.379 local terms energy: -143.207398 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -43.268 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: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -421.950773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.950773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.434708 (E_RNA) where: Base-Base interactions energy: -286.214 where: short stacking energy: -117.987 Base-Backbone interact. energy: -0.183 local terms energy: -136.038018 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -403.871061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.871061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.135239 (E_RNA) where: Base-Base interactions energy: -279.023 where: short stacking energy: -111.431 Base-Backbone interact. energy: -0.775 local terms energy: -124.337175 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -24.947 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -412.531555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.531555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.156898 (E_RNA) where: Base-Base interactions energy: -289.472 where: short stacking energy: -121.385 Base-Backbone interact. energy: -0.166 local terms energy: -126.518197 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -396.056547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.056547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.277753 (E_RNA) where: Base-Base interactions energy: -282.345 where: short stacking energy: -106.481 Base-Backbone interact. energy: -0.242 local terms energy: -113.690331 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -27.126 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -402.656154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.656154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.740230 (E_RNA) where: Base-Base interactions energy: -269.452 where: short stacking energy: -117.053 Base-Backbone interact. energy: -0.752 local terms energy: -132.535718 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -22.484 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: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -508.086595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.086595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.222516 (E_RNA) where: Base-Base interactions energy: -346.812 where: short stacking energy: -144.123 Base-Backbone interact. energy: -0.179 local terms energy: -161.231702 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -39.178 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: 382 Temperature: 0.950000 Total energy: -493.025879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.025879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.604266 (E_RNA) where: Base-Base interactions energy: -329.878 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.040 local terms energy: -163.686481 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -477.503743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.503743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.672275 (E_RNA) where: Base-Base interactions energy: -327.367 where: short stacking energy: -140.330 Base-Backbone interact. energy: -0.761 local terms energy: -149.544819 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -37.701 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: 382 Temperature: 1.050000 Total energy: -455.173132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.173132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.632042 (E_RNA) where: Base-Base interactions energy: -300.486 where: short stacking energy: -137.704 Base-Backbone interact. energy: -0.416 local terms energy: -154.729780 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -38.556 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: 382 Temperature: 1.100000 Total energy: -455.897183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.897183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.326333 (E_RNA) where: Base-Base interactions energy: -305.137 where: short stacking energy: -141.580 Base-Backbone interact. energy: -0.373 local terms energy: -150.816701 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -452.350999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.350999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.399258 (E_RNA) where: Base-Base interactions energy: -297.585 where: short stacking energy: -134.166 Base-Backbone interact. energy: -0.115 local terms energy: -155.698618 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -415.334639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.334639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.299323 (E_RNA) where: Base-Base interactions energy: -295.195 where: short stacking energy: -130.075 Base-Backbone interact. energy: -0.971 local terms energy: -123.132821 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 3.965 (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: 382 Temperature: 1.250000 Total energy: -392.129256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.129256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.181254 (E_RNA) where: Base-Base interactions energy: -286.282 where: short stacking energy: -115.688 Base-Backbone interact. energy: -0.411 local terms energy: -105.488151 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -22.784 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: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -420.418658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.418658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.823965 (E_RNA) where: Base-Base interactions energy: -288.301 where: short stacking energy: -125.900 Base-Backbone interact. energy: -0.083 local terms energy: -132.439295 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -32.726 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: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -398.285770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.285770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.397810 (E_RNA) where: Base-Base interactions energy: -274.225 where: short stacking energy: -105.946 Base-Backbone interact. energy: -0.346 local terms energy: -123.826052 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -30.771 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: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -527.310907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.310907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.333533 (E_RNA) where: Base-Base interactions energy: -353.610 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.606 local terms energy: -173.117422 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -47.349 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: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -480.427705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.427705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.049671 (E_RNA) where: Base-Base interactions energy: -310.512 where: short stacking energy: -146.203 Base-Backbone interact. energy: -1.274 local terms energy: -169.263234 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -44.220 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: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -491.094135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.094135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.135894 (E_RNA) where: Base-Base interactions energy: -332.056 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.182 local terms energy: -158.897134 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -450.430025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.430025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.463211 (E_RNA) where: Base-Base interactions energy: -308.790 where: short stacking energy: -132.061 Base-Backbone interact. energy: -1.365 local terms energy: -140.309070 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -37.862 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: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -448.544049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.544049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.641608 (E_RNA) where: Base-Base interactions energy: -295.746 where: short stacking energy: -136.345 Base-Backbone interact. energy: -0.092 local terms energy: -152.804297 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -42.568 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: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -437.519799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.519799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.623190 (E_RNA) where: Base-Base interactions energy: -309.843 where: short stacking energy: -131.141 Base-Backbone interact. energy: -0.373 local terms energy: -127.407194 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -33.356 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: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -405.641825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.641825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.777531 (E_RNA) where: Base-Base interactions energy: -282.269 where: short stacking energy: -114.736 Base-Backbone interact. energy: -0.907 local terms energy: -125.601276 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 3.136 (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: 383 Temperature: 1.250000 Total energy: -420.784946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.784946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.159938 (E_RNA) where: Base-Base interactions energy: -292.250 where: short stacking energy: -119.963 Base-Backbone interact. energy: -0.396 local terms energy: -128.513723 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -33.945 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: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -395.905545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.905545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.244848 (E_RNA) where: Base-Base interactions energy: -262.160 where: short stacking energy: -108.244 Base-Backbone interact. energy: -0.102 local terms energy: -133.982775 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -26.256 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -375.960912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.960912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.436061 (E_RNA) where: Base-Base interactions energy: -255.619 where: short stacking energy: -107.013 Base-Backbone interact. energy: -0.592 local terms energy: -122.225245 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -499.109427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.109427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.818348 (E_RNA) where: Base-Base interactions energy: -350.760 where: short stacking energy: -147.044 Base-Backbone interact. energy: -0.517 local terms energy: -148.541239 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -499.823959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.823959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.130726 (E_RNA) where: Base-Base interactions energy: -344.645 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.387 local terms energy: -155.099538 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -43.753 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: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -476.528870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.528870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.749030 (E_RNA) where: Base-Base interactions energy: -330.801 where: short stacking energy: -147.758 Base-Backbone interact. energy: -0.136 local terms energy: -145.811953 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -43.069 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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -440.356503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.356503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.777061 (E_RNA) where: Base-Base interactions energy: -292.516 where: short stacking energy: -124.707 Base-Backbone interact. energy: -0.913 local terms energy: -147.348207 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -442.259754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.259754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.563799 (E_RNA) where: Base-Base interactions energy: -296.120 where: short stacking energy: -139.424 Base-Backbone interact. energy: -1.070 local terms energy: -145.374022 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -38.477 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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -442.235374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.235374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.452937 (E_RNA) where: Base-Base interactions energy: -309.453 where: short stacking energy: -134.300 Base-Backbone interact. energy: -1.076 local terms energy: -131.923716 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -411.625512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.625512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.862016 (E_RNA) where: Base-Base interactions energy: -278.607 where: short stacking energy: -120.826 Base-Backbone interact. energy: 0.341 local terms energy: -133.596146 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -30.667 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: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -421.492870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.492870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.964731 (E_RNA) where: Base-Base interactions energy: -288.337 where: short stacking energy: -128.513 Base-Backbone interact. energy: -0.245 local terms energy: -135.383295 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -383.723402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.723402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.560759 (E_RNA) where: Base-Base interactions energy: -269.511 where: short stacking energy: -106.798 Base-Backbone interact. energy: -1.446 local terms energy: -115.604084 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -376.480821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.480821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.251882 (E_RNA) where: Base-Base interactions energy: -247.472 where: short stacking energy: -111.562 Base-Backbone interact. energy: -0.984 local terms energy: -130.795897 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 2.771 (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: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -498.215023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.215023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.248862 (E_RNA) where: Base-Base interactions energy: -341.542 where: short stacking energy: -148.327 Base-Backbone interact. energy: -0.746 local terms energy: -155.960415 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -484.057975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.057975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.575691 (E_RNA) where: Base-Base interactions energy: -332.425 where: short stacking energy: -147.250 Base-Backbone interact. energy: -0.100 local terms energy: -152.050320 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -39.759 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: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -477.949748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.949748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.567382 (E_RNA) where: Base-Base interactions energy: -321.065 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.032 local terms energy: -157.470455 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -46.969 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: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -450.234615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.234615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.403345 (E_RNA) where: Base-Base interactions energy: -295.445 where: short stacking energy: -128.404 Base-Backbone interact. energy: -0.050 local terms energy: -154.908478 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -36.339 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -451.940182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.940182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.386539 (E_RNA) where: Base-Base interactions energy: -306.284 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.225 local terms energy: -145.877868 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -422.093743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.093743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.245124 (E_RNA) where: Base-Base interactions energy: -285.825 where: short stacking energy: -111.677 Base-Backbone interact. energy: -0.239 local terms energy: -136.181886 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -26.830 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: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -411.446655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.446655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.680427 (E_RNA) where: Base-Base interactions energy: -272.286 where: short stacking energy: -127.467 Base-Backbone interact. energy: -0.238 local terms energy: -139.155997 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -397.174734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.174734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.920636 (E_RNA) where: Base-Base interactions energy: -277.229 where: short stacking energy: -121.735 Base-Backbone interact. energy: -0.376 local terms energy: -123.315647 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 3.746 (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: 385 Temperature: 1.300000 Total energy: -373.949369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.949369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.101693 (E_RNA) where: Base-Base interactions energy: -259.372 where: short stacking energy: -117.576 Base-Backbone interact. energy: -0.291 local terms energy: -115.437854 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -363.968049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.968049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.825917 (E_RNA) where: Base-Base interactions energy: -248.598 where: short stacking energy: -99.600 Base-Backbone interact. energy: -0.435 local terms energy: -115.792419 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -483.040072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.040072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.881370 (E_RNA) where: Base-Base interactions energy: -320.088 where: short stacking energy: -147.758 Base-Backbone interact. energy: -0.042 local terms energy: -163.751258 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -35.310 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -474.272128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.272128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.434860 (E_RNA) where: Base-Base interactions energy: -325.741 where: short stacking energy: -148.714 Base-Backbone interact. energy: -0.286 local terms energy: -148.407728 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -464.827939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.827939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.966739 (E_RNA) where: Base-Base interactions energy: -317.346 where: short stacking energy: -143.540 Base-Backbone interact. energy: 3.771 local terms energy: -151.391539 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -470.505164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.505164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.156499 (E_RNA) where: Base-Base interactions energy: -314.333 where: short stacking energy: -136.958 Base-Backbone interact. energy: -0.002 local terms energy: -156.821903 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -447.564980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.564980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.088862 (E_RNA) where: Base-Base interactions energy: -293.054 where: short stacking energy: -139.557 Base-Backbone interact. energy: -0.845 local terms energy: -154.188988 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -429.553329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.553329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.827619 (E_RNA) where: Base-Base interactions energy: -306.345 where: short stacking energy: -139.802 Base-Backbone interact. energy: 0.213 local terms energy: -123.695107 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -437.828780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.828780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.984019 (E_RNA) where: Base-Base interactions energy: -305.957 where: short stacking energy: -132.874 Base-Backbone interact. energy: -0.664 local terms energy: -131.362625 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -396.290140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.290140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.089143 (E_RNA) where: Base-Base interactions energy: -267.744 where: short stacking energy: -114.886 Base-Backbone interact. energy: 0.617 local terms energy: -132.962020 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -405.985496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.985496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.302736 (E_RNA) where: Base-Base interactions energy: -283.259 where: short stacking energy: -121.901 Base-Backbone interact. energy: -0.123 local terms energy: -122.920620 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -371.521916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.521916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.885846 (E_RNA) where: Base-Base interactions energy: -269.385 where: short stacking energy: -108.924 Base-Backbone interact. energy: -0.559 local terms energy: -101.942687 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -23.294 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: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -479.828657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.828657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.202789 (E_RNA) where: Base-Base interactions energy: -315.397 where: short stacking energy: -146.232 Base-Backbone interact. energy: -0.878 local terms energy: -163.926930 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -476.649939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.649939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.694704 (E_RNA) where: Base-Base interactions energy: -320.360 where: short stacking energy: -136.112 Base-Backbone interact. energy: -0.532 local terms energy: -155.802788 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -37.492 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: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -460.405176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.405176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.463613 (E_RNA) where: Base-Base interactions energy: -309.811 where: short stacking energy: -134.856 Base-Backbone interact. energy: -0.207 local terms energy: -150.445795 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -37.686 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: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -454.933274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.933274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.957538 (E_RNA) where: Base-Base interactions energy: -311.358 where: short stacking energy: -133.243 Base-Backbone interact. energy: -0.003 local terms energy: -143.596101 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -33.767 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: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -435.578237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.578237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.776175 (E_RNA) where: Base-Base interactions energy: -303.246 where: short stacking energy: -138.289 Base-Backbone interact. energy: -0.066 local terms energy: -132.463659 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -442.267512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.267512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.794181 (E_RNA) where: Base-Base interactions energy: -307.788 where: short stacking energy: -137.146 Base-Backbone interact. energy: -0.540 local terms energy: -134.465552 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -418.144659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.144659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.247918 (E_RNA) where: Base-Base interactions energy: -285.178 where: short stacking energy: -117.239 Base-Backbone interact. energy: -0.391 local terms energy: -132.679250 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -399.720379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.720379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.198322 (E_RNA) where: Base-Base interactions energy: -265.976 where: short stacking energy: -107.478 Base-Backbone interact. energy: 1.337 local terms energy: -138.558543 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 3.478 (S_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: 387 Temperature: 1.300000 Total energy: -403.468368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.468368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.977028 (E_RNA) where: Base-Base interactions energy: -276.850 where: short stacking energy: -121.856 Base-Backbone interact. energy: -0.775 local terms energy: -126.351204 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -31.622 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: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -370.050117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.050117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.730794 (E_RNA) where: Base-Base interactions energy: -249.365 where: short stacking energy: -94.537 Base-Backbone interact. energy: 1.195 local terms energy: -122.561007 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -486.818707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.818707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.138901 (E_RNA) where: Base-Base interactions energy: -323.458 where: short stacking energy: -148.272 Base-Backbone interact. energy: 0.013 local terms energy: -163.693702 where: bonds (distance) C4'-P energy: -31.798 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -43.041 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: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -476.211151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.211151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.596783 (E_RNA) where: Base-Base interactions energy: -318.783 where: short stacking energy: -150.498 Base-Backbone interact. energy: -0.782 local terms energy: -157.032236 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -463.824027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.824027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.079966 (E_RNA) where: Base-Base interactions energy: -313.024 where: short stacking energy: -141.920 Base-Backbone interact. energy: -0.058 local terms energy: -150.997342 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -454.026636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.026636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.117537 (E_RNA) where: Base-Base interactions energy: -319.433 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.469 local terms energy: -134.215313 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -37.778 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: 388 Temperature: 1.100000 Total energy: -459.307241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.307241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.473103 (E_RNA) where: Base-Base interactions energy: -308.716 where: short stacking energy: -134.630 Base-Backbone interact. energy: -1.700 local terms energy: -149.058005 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -36.681 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: 388 Temperature: 1.150000 Total energy: -414.896586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.896586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.416664 (E_RNA) where: Base-Base interactions energy: -285.929 where: short stacking energy: -117.051 Base-Backbone interact. energy: -0.380 local terms energy: -129.107211 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -432.411754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.411754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.589794 (E_RNA) where: Base-Base interactions energy: -296.031 where: short stacking energy: -123.321 Base-Backbone interact. energy: -0.066 local terms energy: -136.493117 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -36.749 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: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -411.860781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.860781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.833958 (E_RNA) where: Base-Base interactions energy: -280.119 where: short stacking energy: -120.847 Base-Backbone interact. energy: -0.076 local terms energy: -136.638589 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -395.418379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.418379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.939480 (E_RNA) where: Base-Base interactions energy: -271.702 where: short stacking energy: -119.982 Base-Backbone interact. energy: -0.929 local terms energy: -123.308497 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -36.102 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: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -386.020287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.020287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.751263 (E_RNA) where: Base-Base interactions energy: -267.013 where: short stacking energy: -102.641 Base-Backbone interact. energy: -0.148 local terms energy: -119.590727 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -29.192 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: 389 Temperature: 0.900000 Total energy: -512.386752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.386752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.597745 (E_RNA) where: Base-Base interactions energy: -353.504 where: short stacking energy: -152.419 Base-Backbone interact. energy: -0.557 local terms energy: -158.537263 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -460.536088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.536088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.153637 (E_RNA) where: Base-Base interactions energy: -310.684 where: short stacking energy: -140.273 Base-Backbone interact. energy: -0.509 local terms energy: -149.961049 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -467.462944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.462944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.485940 (E_RNA) where: Base-Base interactions energy: -314.886 where: short stacking energy: -139.273 Base-Backbone interact. energy: -0.266 local terms energy: -152.333564 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -40.697 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: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -463.850135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.850135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.149621 (E_RNA) where: Base-Base interactions energy: -311.868 where: short stacking energy: -143.177 Base-Backbone interact. energy: -0.673 local terms energy: -151.608666 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -44.817 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: 389 Temperature: 1.100000 Total energy: -448.512787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.512787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.554225 (E_RNA) where: Base-Base interactions energy: -300.868 where: short stacking energy: -129.581 Base-Backbone interact. energy: -0.106 local terms energy: -147.580963 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -40.039 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: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -428.382301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.382301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.625704 (E_RNA) where: Base-Base interactions energy: -285.429 where: short stacking energy: -123.673 Base-Backbone interact. energy: 0.671 local terms energy: -143.868162 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -28.780 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: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -414.450386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.450386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.733309 (E_RNA) where: Base-Base interactions energy: -287.520 where: short stacking energy: -131.993 Base-Backbone interact. energy: 5.156 local terms energy: -132.368603 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -405.731942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.731942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.078436 (E_RNA) where: Base-Base interactions energy: -285.058 where: short stacking energy: -115.866 Base-Backbone interact. energy: 2.936 local terms energy: -123.956529 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -391.099519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.099519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.662191 (E_RNA) where: Base-Base interactions energy: -270.496 where: short stacking energy: -112.822 Base-Backbone interact. energy: -0.460 local terms energy: -122.706758 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -409.848136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.848136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.024986 (E_RNA) where: Base-Base interactions energy: -277.764 where: short stacking energy: -111.069 Base-Backbone interact. energy: -0.904 local terms energy: -131.356286 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -524.874673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.874673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.089261 (E_RNA) where: Base-Base interactions energy: -358.542 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.550 local terms energy: -165.997279 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -45.754 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: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -457.816728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.816728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.129386 (E_RNA) where: Base-Base interactions energy: -317.949 where: short stacking energy: -134.790 Base-Backbone interact. energy: -0.861 local terms energy: -139.319501 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -26.802 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -465.724446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.724446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.989205 (E_RNA) where: Base-Base interactions energy: -318.407 where: short stacking energy: -142.186 Base-Backbone interact. energy: -0.186 local terms energy: -147.396425 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -41.888 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: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -449.018948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.018948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.560152 (E_RNA) where: Base-Base interactions energy: -296.657 where: short stacking energy: -129.166 Base-Backbone interact. energy: -0.107 local terms energy: -152.796603 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -434.135065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.135065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.420370 (E_RNA) where: Base-Base interactions energy: -288.175 where: short stacking energy: -125.426 Base-Backbone interact. energy: -0.103 local terms energy: -146.141705 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -35.160 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: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -431.481369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.481369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.926672 (E_RNA) where: Base-Base interactions energy: -297.368 where: short stacking energy: -126.761 Base-Backbone interact. energy: 0.046 local terms energy: -134.604627 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -428.675377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.675377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.974269 (E_RNA) where: Base-Base interactions energy: -296.621 where: short stacking energy: -127.631 Base-Backbone interact. energy: -0.045 local terms energy: -132.308272 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -388.691941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.691941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.234224 (E_RNA) where: Base-Base interactions energy: -270.593 where: short stacking energy: -117.081 Base-Backbone interact. energy: 1.786 local terms energy: -120.427003 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -397.120935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.120935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.723831 (E_RNA) where: Base-Base interactions energy: -253.348 where: short stacking energy: -107.116 Base-Backbone interact. energy: -0.346 local terms energy: -144.029781 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -389.283374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.283374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.324198 (E_RNA) where: Base-Base interactions energy: -263.617 where: short stacking energy: -115.270 Base-Backbone interact. energy: -0.164 local terms energy: -126.543270 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -33.897 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: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -522.695764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.695764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.756375 (E_RNA) where: Base-Base interactions energy: -359.609 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.313 local terms energy: -162.835168 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -47.199 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: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -481.073197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.073197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.551706 (E_RNA) where: Base-Base interactions energy: -328.567 where: short stacking energy: -137.425 Base-Backbone interact. energy: -1.602 local terms energy: -151.383211 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -461.838303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.838303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.210705 (E_RNA) where: Base-Base interactions energy: -314.631 where: short stacking energy: -146.201 Base-Backbone interact. energy: -0.241 local terms energy: -147.338117 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -42.400 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: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -449.153607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.153607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.730518 (E_RNA) where: Base-Base interactions energy: -293.500 where: short stacking energy: -128.288 Base-Backbone interact. energy: -0.108 local terms energy: -156.123457 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -30.974 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: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -448.062179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.062179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.378886 (E_RNA) where: Base-Base interactions energy: -299.680 where: short stacking energy: -136.197 Base-Backbone interact. energy: -0.103 local terms energy: -148.595784 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -35.607 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: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -453.309393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.309393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.626611 (E_RNA) where: Base-Base interactions energy: -296.886 where: short stacking energy: -129.335 Base-Backbone interact. energy: -2.218 local terms energy: -154.522828 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -36.483 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: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -424.883193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.883193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.026090 (E_RNA) where: Base-Base interactions energy: -292.405 where: short stacking energy: -127.172 Base-Backbone interact. energy: -0.049 local terms energy: -132.572162 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -30.462 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: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -412.401644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.401644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.583721 (E_RNA) where: Base-Base interactions energy: -273.517 where: short stacking energy: -117.519 Base-Backbone interact. energy: -0.733 local terms energy: -139.333648 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 1.182 (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: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -398.480818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.480818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.545705 (E_RNA) where: Base-Base interactions energy: -283.003 where: short stacking energy: -119.133 Base-Backbone interact. energy: -0.229 local terms energy: -115.313912 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -35.538 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: 391 Temperature: 1.350000 Total energy: -396.268885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.268885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.602983 (E_RNA) where: Base-Base interactions energy: -271.291 where: short stacking energy: -110.674 Base-Backbone interact. energy: -0.770 local terms energy: -124.542553 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -29.468 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: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -517.565509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.565509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.702659 (E_RNA) where: Base-Base interactions energy: -359.332 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.135 local terms energy: -158.235715 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -45.345 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: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -481.790677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.790677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.091595 (E_RNA) where: Base-Base interactions energy: -324.623 where: short stacking energy: -140.933 Base-Backbone interact. energy: -0.039 local terms energy: -157.429928 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -42.102 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: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -461.058044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.058044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.495167 (E_RNA) where: Base-Base interactions energy: -304.880 where: short stacking energy: -130.193 Base-Backbone interact. energy: -1.751 local terms energy: -154.864651 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -446.895052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.895052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.040584 (E_RNA) where: Base-Base interactions energy: -304.685 where: short stacking energy: -131.106 Base-Backbone interact. energy: -0.143 local terms energy: -142.212441 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -34.322 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: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -436.411604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.411604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.599102 (E_RNA) where: Base-Base interactions energy: -300.951 where: short stacking energy: -122.019 Base-Backbone interact. energy: 1.145 local terms energy: -136.792561 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -27.889 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -423.154011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.154011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.750575 (E_RNA) where: Base-Base interactions energy: -281.980 where: short stacking energy: -126.191 Base-Backbone interact. energy: -0.043 local terms energy: -141.727698 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -41.441 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: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -417.023900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.023900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.337763 (E_RNA) where: Base-Base interactions energy: -279.814 where: short stacking energy: -124.704 Base-Backbone interact. energy: -0.375 local terms energy: -137.148951 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -33.975 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: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -402.009387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.009387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.384010 (E_RNA) where: Base-Base interactions energy: -275.624 where: short stacking energy: -121.561 Base-Backbone interact. energy: 0.691 local terms energy: -127.451447 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -390.172100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.172100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.493507 (E_RNA) where: Base-Base interactions energy: -266.532 where: short stacking energy: -110.425 Base-Backbone interact. energy: -0.622 local terms energy: -123.339225 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -392.621068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.621068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.735566 (E_RNA) where: Base-Base interactions energy: -271.154 where: short stacking energy: -111.499 Base-Backbone interact. energy: -0.712 local terms energy: -120.869820 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -31.941 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: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -510.905787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.905787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.038381 (E_RNA) where: Base-Base interactions energy: -349.768 where: short stacking energy: -148.208 Base-Backbone interact. energy: -1.689 local terms energy: -159.581257 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -43.689 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -492.097299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.097299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.339544 (E_RNA) where: Base-Base interactions energy: -327.530 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.015 local terms energy: -164.794012 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -43.808 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: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -463.522816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.522816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.229642 (E_RNA) where: Base-Base interactions energy: -308.199 where: short stacking energy: -136.922 Base-Backbone interact. energy: -0.669 local terms energy: -155.361451 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -40.165 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: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -452.659145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.659145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.005547 (E_RNA) where: Base-Base interactions energy: -304.495 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.599 local terms energy: -147.911693 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -35.128 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: 393 Temperature: 1.100000 Total energy: -441.554635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.554635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.920411 (E_RNA) where: Base-Base interactions energy: -306.682 where: short stacking energy: -133.688 Base-Backbone interact. energy: -0.164 local terms energy: -135.073953 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -438.461862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.461862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.624538 (E_RNA) where: Base-Base interactions energy: -298.797 where: short stacking energy: -125.266 Base-Backbone interact. energy: -0.163 local terms energy: -139.664164 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -419.932117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.932117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.292147 (E_RNA) where: Base-Base interactions energy: -286.600 where: short stacking energy: -123.225 Base-Backbone interact. energy: -0.129 local terms energy: -133.563369 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -31.843 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: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -401.939692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.939692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.569184 (E_RNA) where: Base-Base interactions energy: -263.281 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.400 local terms energy: -138.887894 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -27.605 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -399.452949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.452949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.050273 (E_RNA) where: Base-Base interactions energy: -277.646 where: short stacking energy: -120.294 Base-Backbone interact. energy: -0.462 local terms energy: -121.942517 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -367.292172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.292172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.647519 (E_RNA) where: Base-Base interactions energy: -268.741 where: short stacking energy: -101.271 Base-Backbone interact. energy: 2.728 local terms energy: -101.634520 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -22.606 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: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -511.151717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.151717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.272731 (E_RNA) where: Base-Base interactions energy: -350.435 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.272 local terms energy: -160.565333 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -46.257 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: 394 Temperature: 0.950000 Total energy: -476.008817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.008817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.457295 (E_RNA) where: Base-Base interactions energy: -317.657 where: short stacking energy: -144.284 Base-Backbone interact. energy: -0.056 local terms energy: -158.744753 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -452.898589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.898589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.225241 (E_RNA) where: Base-Base interactions energy: -301.118 where: short stacking energy: -128.639 Base-Backbone interact. energy: 0.941 local terms energy: -153.047943 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -461.829351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.829351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.839601 (E_RNA) where: Base-Base interactions energy: -304.559 where: short stacking energy: -132.099 Base-Backbone interact. energy: -0.132 local terms energy: -157.148296 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -40.420 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: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -439.858200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.858200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.093258 (E_RNA) where: Base-Base interactions energy: -301.565 where: short stacking energy: -134.103 Base-Backbone interact. energy: -0.906 local terms energy: -137.622607 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -439.621293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.621293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.845717 (E_RNA) where: Base-Base interactions energy: -292.303 where: short stacking energy: -126.461 Base-Backbone interact. energy: 0.067 local terms energy: -147.609450 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -434.404261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.404261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.463153 (E_RNA) where: Base-Base interactions energy: -296.589 where: short stacking energy: -133.421 Base-Backbone interact. energy: -0.084 local terms energy: -138.790732 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -398.341095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.341095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.823137 (E_RNA) where: Base-Base interactions energy: -273.451 where: short stacking energy: -122.229 Base-Backbone interact. energy: -0.983 local terms energy: -124.389155 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -422.989642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.989642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.180647 (E_RNA) where: Base-Base interactions energy: -287.706 where: short stacking energy: -128.091 Base-Backbone interact. energy: -0.241 local terms energy: -135.233624 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -30.875 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: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -368.718429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.718429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.487423 (E_RNA) where: Base-Base interactions energy: -251.939 where: short stacking energy: -108.866 Base-Backbone interact. energy: -0.177 local terms energy: -117.370849 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -28.823 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: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -502.434900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.434900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.674139 (E_RNA) where: Base-Base interactions energy: -347.720 where: short stacking energy: -142.254 Base-Backbone interact. energy: -0.629 local terms energy: -154.324231 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -477.591253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.591253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.967451 (E_RNA) where: Base-Base interactions energy: -318.181 where: short stacking energy: -145.702 Base-Backbone interact. energy: -0.081 local terms energy: -159.706100 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -468.633450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.633450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.869479 (E_RNA) where: Base-Base interactions energy: -313.507 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.117 local terms energy: -155.245499 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -443.280768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.280768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.585967 (E_RNA) where: Base-Base interactions energy: -302.932 where: short stacking energy: -141.501 Base-Backbone interact. energy: 0.852 local terms energy: -141.506404 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -426.111497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.111497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.470646 (E_RNA) where: Base-Base interactions energy: -288.577 where: short stacking energy: -130.763 Base-Backbone interact. energy: 0.426 local terms energy: -138.319430 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -433.430690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.430690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.883671 (E_RNA) where: Base-Base interactions energy: -297.878 where: short stacking energy: -116.109 Base-Backbone interact. energy: -0.339 local terms energy: -135.666216 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -427.410184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.410184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.989328 (E_RNA) where: Base-Base interactions energy: -300.547 where: short stacking energy: -140.226 Base-Backbone interact. energy: -1.461 local terms energy: -125.980511 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -36.706 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: 395 Temperature: 1.250000 Total energy: -420.533907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.533907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.728038 (E_RNA) where: Base-Base interactions energy: -280.653 where: short stacking energy: -115.760 Base-Backbone interact. energy: 0.051 local terms energy: -140.126502 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -32.268 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: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -401.421410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.421410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.732280 (E_RNA) where: Base-Base interactions energy: -288.592 where: short stacking energy: -119.718 Base-Backbone interact. energy: -0.220 local terms energy: -112.920210 where: bonds (distance) C4'-P energy: -9.629 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -388.536757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.536757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.904232 (E_RNA) where: Base-Base interactions energy: -266.553 where: short stacking energy: -111.860 Base-Backbone interact. energy: -0.611 local terms energy: -121.740850 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -516.021831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.021831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.174690 (E_RNA) where: Base-Base interactions energy: -347.894 where: short stacking energy: -150.035 Base-Backbone interact. energy: -0.285 local terms energy: -167.995965 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -43.294 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: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -481.246701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.246701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.588915 (E_RNA) where: Base-Base interactions energy: -318.823 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.756 local terms energy: -162.009931 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -454.286526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.286526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.784335 (E_RNA) where: Base-Base interactions energy: -307.018 where: short stacking energy: -133.615 Base-Backbone interact. energy: -1.308 local terms energy: -146.458149 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -438.933731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.933731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.015153 (E_RNA) where: Base-Base interactions energy: -297.102 where: short stacking energy: -126.085 Base-Backbone interact. energy: -0.424 local terms energy: -141.488938 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -36.948 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: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -456.353934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.353934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.559715 (E_RNA) where: Base-Base interactions energy: -303.175 where: short stacking energy: -137.445 Base-Backbone interact. energy: 0.004 local terms energy: -153.388705 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -42.713 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: 396 Temperature: 1.150000 Total energy: -437.848229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.848229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.086832 (E_RNA) where: Base-Base interactions energy: -303.913 where: short stacking energy: -139.695 Base-Backbone interact. energy: -0.373 local terms energy: -133.800934 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -427.002962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.002962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.750234 (E_RNA) where: Base-Base interactions energy: -283.956 where: short stacking energy: -116.437 Base-Backbone interact. energy: -0.076 local terms energy: -143.718385 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -35.844 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: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -415.725806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.725806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.080829 (E_RNA) where: Base-Base interactions energy: -288.516 where: short stacking energy: -128.184 Base-Backbone interact. energy: -0.254 local terms energy: -127.311252 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -33.788 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: 396 Temperature: 1.300000 Total energy: -387.769727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.769727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.321631 (E_RNA) where: Base-Base interactions energy: -274.264 where: short stacking energy: -113.792 Base-Backbone interact. energy: -0.936 local terms energy: -113.121704 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -375.014880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.014880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.573780 (E_RNA) where: Base-Base interactions energy: -265.645 where: short stacking energy: -107.757 Base-Backbone interact. energy: 1.618 local terms energy: -111.546192 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -23.432 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: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -511.243367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.243367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.554139 (E_RNA) where: Base-Base interactions energy: -356.556 where: short stacking energy: -151.026 Base-Backbone interact. energy: -0.123 local terms energy: -154.874486 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -45.580 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: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -473.203584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.203584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.278419 (E_RNA) where: Base-Base interactions energy: -322.196 where: short stacking energy: -143.487 Base-Backbone interact. energy: 0.014 local terms energy: -151.096600 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -42.269 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: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -458.257224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.257224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.378187 (E_RNA) where: Base-Base interactions energy: -312.998 where: short stacking energy: -140.247 Base-Backbone interact. energy: -1.037 local terms energy: -144.343385 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -33.670 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: 397 Temperature: 1.050000 Total energy: -442.689399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.689399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.055086 (E_RNA) where: Base-Base interactions energy: -305.277 where: short stacking energy: -135.214 Base-Backbone interact. energy: -0.080 local terms energy: -137.698028 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -441.155411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.155411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.674251 (E_RNA) where: Base-Base interactions energy: -304.672 where: short stacking energy: -135.563 Base-Backbone interact. energy: 0.906 local terms energy: -137.907410 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -35.337 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: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -443.304869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.304869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.395506 (E_RNA) where: Base-Base interactions energy: -300.936 where: short stacking energy: -135.856 Base-Backbone interact. energy: -0.016 local terms energy: -142.443121 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -37.533 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: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -432.489138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.489138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.870075 (E_RNA) where: Base-Base interactions energy: -292.653 where: short stacking energy: -126.246 Base-Backbone interact. energy: -1.539 local terms energy: -138.678371 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -34.560 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: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -407.177909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.177909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.456088 (E_RNA) where: Base-Base interactions energy: -283.492 where: short stacking energy: -124.590 Base-Backbone interact. energy: -0.102 local terms energy: -123.862002 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -28.525 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: 9, replica: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -411.034943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.034943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.519582 (E_RNA) where: Base-Base interactions energy: -284.458 where: short stacking energy: -107.618 Base-Backbone interact. energy: -0.604 local terms energy: -126.457626 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -25.620 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: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -393.809224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.809224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.168791 (E_RNA) where: Base-Base interactions energy: -277.808 where: short stacking energy: -106.837 Base-Backbone interact. energy: -0.826 local terms energy: -115.534943 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -21.658 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: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -514.407686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.407686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.463379 (E_RNA) where: Base-Base interactions energy: -358.983 where: short stacking energy: -146.326 Base-Backbone interact. energy: -0.398 local terms energy: -155.081740 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -47.079 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: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -473.328725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.328725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.631266 (E_RNA) where: Base-Base interactions energy: -325.220 where: short stacking energy: -150.979 Base-Backbone interact. energy: -0.303 local terms energy: -148.108308 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -41.371 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: 398 Temperature: 1.000000 Total energy: -477.642558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.642558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.997116 (E_RNA) where: Base-Base interactions energy: -312.824 where: short stacking energy: -145.703 Base-Backbone interact. energy: -0.697 local terms energy: -164.476152 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -44.886 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: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -451.847806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.847806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.978256 (E_RNA) where: Base-Base interactions energy: -308.681 where: short stacking energy: -138.442 Base-Backbone interact. energy: -0.097 local terms energy: -143.200867 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -37.234 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -455.056297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.056297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.255659 (E_RNA) where: Base-Base interactions energy: -299.675 where: short stacking energy: -135.299 Base-Backbone interact. energy: -0.125 local terms energy: -155.456349 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -44.941 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: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -437.865002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.865002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.428002 (E_RNA) where: Base-Base interactions energy: -308.368 where: short stacking energy: -130.228 Base-Backbone interact. energy: -0.312 local terms energy: -129.748655 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -414.158802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.158802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.488874 (E_RNA) where: Base-Base interactions energy: -281.384 where: short stacking energy: -109.774 Base-Backbone interact. energy: -1.496 local terms energy: -131.609113 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -423.220152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.220152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.236765 (E_RNA) where: Base-Base interactions energy: -286.625 where: short stacking energy: -132.544 Base-Backbone interact. energy: -0.243 local terms energy: -137.368858 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -41.114 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: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -392.053303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.053303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.565821 (E_RNA) where: Base-Base interactions energy: -261.075 where: short stacking energy: -110.936 Base-Backbone interact. energy: -0.209 local terms energy: -131.282179 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -379.441750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.441750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.243601 (E_RNA) where: Base-Base interactions energy: -270.386 where: short stacking energy: -107.075 Base-Backbone interact. energy: -0.413 local terms energy: -109.444748 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -508.364442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.364442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.623148 (E_RNA) where: Base-Base interactions energy: -347.164 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.065 local terms energy: -161.393644 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -44.373 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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -487.593138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.593138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.754319 (E_RNA) where: Base-Base interactions energy: -330.447 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.687 local terms energy: -156.620578 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -43.741 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -460.698768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.698768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.734144 (E_RNA) where: Base-Base interactions energy: -307.324 where: short stacking energy: -131.644 Base-Backbone interact. energy: -0.480 local terms energy: -152.929498 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -37.673 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: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -462.065509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.065509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.241816 (E_RNA) where: Base-Base interactions energy: -324.517 where: short stacking energy: -136.285 Base-Backbone interact. energy: -0.086 local terms energy: -137.638768 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -437.857265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.857265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.667470 (E_RNA) where: Base-Base interactions energy: -296.866 where: short stacking energy: -130.891 Base-Backbone interact. energy: -0.252 local terms energy: -141.550124 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -422.379906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.379906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.114115 (E_RNA) where: Base-Base interactions energy: -288.833 where: short stacking energy: -123.923 Base-Backbone interact. energy: -0.160 local terms energy: -134.120717 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -429.499437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.499437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.743745 (E_RNA) where: Base-Base interactions energy: -290.282 where: short stacking energy: -120.708 Base-Backbone interact. energy: 3.432 local terms energy: -142.893677 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -29.773 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -409.282825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.282825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.874294 (E_RNA) where: Base-Base interactions energy: -271.694 where: short stacking energy: -120.025 Base-Backbone interact. energy: -0.620 local terms energy: -137.560644 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -384.258066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.258066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.856991 (E_RNA) where: Base-Base interactions energy: -266.005 where: short stacking energy: -109.631 Base-Backbone interact. energy: -0.148 local terms energy: -118.704052 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -376.601142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.601142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.025414 (E_RNA) where: Base-Base interactions energy: -263.334 where: short stacking energy: -110.249 Base-Backbone interact. energy: -0.373 local terms energy: -117.318533 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 4.424 (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: 400 Temperature: 0.900000 Total energy: -517.171912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.171912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.471044 (E_RNA) where: Base-Base interactions energy: -354.330 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.032 local terms energy: -163.109103 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -43.663 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: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -489.082124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.082124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.163314 (E_RNA) where: Base-Base interactions energy: -336.140 where: short stacking energy: -149.752 Base-Backbone interact. energy: -0.270 local terms energy: -152.752559 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -40.439 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: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -488.035434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.035434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.269259 (E_RNA) where: Base-Base interactions energy: -344.950 where: short stacking energy: -155.469 Base-Backbone interact. energy: -1.405 local terms energy: -141.914174 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -36.237 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: 400 Temperature: 1.050000 Total energy: -465.789912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.789912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.884570 (E_RNA) where: Base-Base interactions energy: -306.539 where: short stacking energy: -138.435 Base-Backbone interact. energy: -0.699 local terms energy: -159.646449 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -434.440357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.440357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.134194 (E_RNA) where: Base-Base interactions energy: -290.364 where: short stacking energy: -125.011 Base-Backbone interact. energy: -0.123 local terms energy: -144.647472 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -34.504 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: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -446.275466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.275466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.655805 (E_RNA) where: Base-Base interactions energy: -312.046 where: short stacking energy: -135.466 Base-Backbone interact. energy: -0.197 local terms energy: -134.413165 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -37.042 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: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -434.003434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.003434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.185311 (E_RNA) where: Base-Base interactions energy: -295.906 where: short stacking energy: -129.556 Base-Backbone interact. energy: -0.252 local terms energy: -138.027370 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -37.726 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: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -426.574045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.574045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.866365 (E_RNA) where: Base-Base interactions energy: -295.772 where: short stacking energy: -130.184 Base-Backbone interact. energy: 0.444 local terms energy: -131.537555 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -39.325 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: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -402.004461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.004461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.372039 (E_RNA) where: Base-Base interactions energy: -279.619 where: short stacking energy: -119.100 Base-Backbone interact. energy: 0.627 local terms energy: -123.379911 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -29.905 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: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -389.527716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.527716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.739706 (E_RNA) where: Base-Base interactions energy: -264.144 where: short stacking energy: -111.231 Base-Backbone interact. energy: -0.002 local terms energy: -128.593674 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -511.397993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.397993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.465726 (E_RNA) where: Base-Base interactions energy: -349.068 where: short stacking energy: -139.947 Base-Backbone interact. energy: -0.023 local terms energy: -162.375007 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -43.683 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: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -482.406819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.406819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.491170 (E_RNA) where: Base-Base interactions energy: -326.485 where: short stacking energy: -149.706 Base-Backbone interact. energy: -0.415 local terms energy: -155.591773 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -39.928 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: 401 Temperature: 1.000000 Total energy: -479.359851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.359851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.396938 (E_RNA) where: Base-Base interactions energy: -324.470 where: short stacking energy: -144.237 Base-Backbone interact. energy: -0.656 local terms energy: -154.270746 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -39.037 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: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -452.747961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.747961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.388150 (E_RNA) where: Base-Base interactions energy: -317.675 where: short stacking energy: -140.014 Base-Backbone interact. energy: -0.214 local terms energy: -135.499233 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -460.240123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.240123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.587242 (E_RNA) where: Base-Base interactions energy: -317.939 where: short stacking energy: -139.278 Base-Backbone interact. energy: -0.010 local terms energy: -142.638718 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -39.654 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: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -449.276661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.276661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.639057 (E_RNA) where: Base-Base interactions energy: -313.024 where: short stacking energy: -138.459 Base-Backbone interact. energy: -0.335 local terms energy: -136.279438 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -398.710019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.710019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.008784 (E_RNA) where: Base-Base interactions energy: -281.920 where: short stacking energy: -121.370 Base-Backbone interact. energy: -0.173 local terms energy: -116.915992 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -411.895394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.895394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.211751 (E_RNA) where: Base-Base interactions energy: -281.444 where: short stacking energy: -117.611 Base-Backbone interact. energy: 0.522 local terms energy: -131.290018 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -405.511059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.511059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.040064 (E_RNA) where: Base-Base interactions energy: -277.310 where: short stacking energy: -113.126 Base-Backbone interact. energy: 0.875 local terms energy: -129.605396 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -29.006 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -383.747869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.747869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.461063 (E_RNA) where: Base-Base interactions energy: -260.553 where: short stacking energy: -104.534 Base-Backbone interact. energy: -0.613 local terms energy: -125.294856 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -499.760720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.760720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.787085 (E_RNA) where: Base-Base interactions energy: -344.687 where: short stacking energy: -151.065 Base-Backbone interact. energy: -0.210 local terms energy: -154.890302 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -38.789 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: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -480.064239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.064239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.226019 (E_RNA) where: Base-Base interactions energy: -319.399 where: short stacking energy: -152.086 Base-Backbone interact. energy: -0.351 local terms energy: -160.475958 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -43.886 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: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -471.762269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.762269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.937227 (E_RNA) where: Base-Base interactions energy: -314.876 where: short stacking energy: -126.044 Base-Backbone interact. energy: -0.198 local terms energy: -156.863899 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -447.679453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.679453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.838400 (E_RNA) where: Base-Base interactions energy: -291.617 where: short stacking energy: -126.394 Base-Backbone interact. energy: -0.118 local terms energy: -156.102909 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -446.986680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.986680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.142907 (E_RNA) where: Base-Base interactions energy: -304.803 where: short stacking energy: -142.373 Base-Backbone interact. energy: -0.483 local terms energy: -141.857170 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -34.215 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: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -447.603938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.603938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.999019 (E_RNA) where: Base-Base interactions energy: -300.374 where: short stacking energy: -125.034 Base-Backbone interact. energy: 0.011 local terms energy: -147.635971 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -35.425 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: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -411.932479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.932479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.615297 (E_RNA) where: Base-Base interactions energy: -275.713 where: short stacking energy: -122.286 Base-Backbone interact. energy: -0.812 local terms energy: -136.090910 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -417.029078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.029078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.452989 (E_RNA) where: Base-Base interactions energy: -281.842 where: short stacking energy: -134.995 Base-Backbone interact. energy: 1.192 local terms energy: -138.802868 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -35.389 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: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -399.185384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.185384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.551907 (E_RNA) where: Base-Base interactions energy: -273.611 where: short stacking energy: -105.557 Base-Backbone interact. energy: 1.065 local terms energy: -127.006750 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -29.598 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: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -379.142540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.142540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.727456 (E_RNA) where: Base-Base interactions energy: -270.544 where: short stacking energy: -110.237 Base-Backbone interact. energy: 0.242 local terms energy: -111.425057 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -514.398498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.398498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.726962 (E_RNA) where: Base-Base interactions energy: -349.428 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.021 local terms energy: -165.277777 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -47.934 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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -484.327470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.327470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.404784 (E_RNA) where: Base-Base interactions energy: -319.455 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.156 local terms energy: -164.793080 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -498.108704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.108704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.555963 (E_RNA) where: Base-Base interactions energy: -343.763 where: short stacking energy: -143.731 Base-Backbone interact. energy: -0.013 local terms energy: -154.779870 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -41.755 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: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -449.630120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.630120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.860727 (E_RNA) where: Base-Base interactions energy: -299.453 where: short stacking energy: -128.450 Base-Backbone interact. energy: -0.121 local terms energy: -150.286435 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -35.533 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: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -453.212145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.212145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.522398 (E_RNA) where: Base-Base interactions energy: -297.758 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.510 local terms energy: -155.254858 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -39.043 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: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -430.127650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.127650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.504001 (E_RNA) where: Base-Base interactions energy: -291.247 where: short stacking energy: -132.426 Base-Backbone interact. energy: -0.365 local terms energy: -138.892264 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -38.277 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: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -410.771771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.771771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.974308 (E_RNA) where: Base-Base interactions energy: -293.511 where: short stacking energy: -122.898 Base-Backbone interact. energy: -0.152 local terms energy: -117.311113 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -29.634 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: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -421.563197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.563197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.053142 (E_RNA) where: Base-Base interactions energy: -286.905 where: short stacking energy: -117.234 Base-Backbone interact. energy: -0.508 local terms energy: -134.639750 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -36.873 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: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -403.814692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.814692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.314843 (E_RNA) where: Base-Base interactions energy: -274.950 where: short stacking energy: -112.194 Base-Backbone interact. energy: -0.178 local terms energy: -130.187404 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -379.156652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.156652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.458917 (E_RNA) where: Base-Base interactions energy: -262.117 where: short stacking energy: -107.795 Base-Backbone interact. energy: -0.124 local terms energy: -120.218167 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -32.781 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -489.545209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.545209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.760323 (E_RNA) where: Base-Base interactions energy: -323.536 where: short stacking energy: -151.183 Base-Backbone interact. energy: -0.300 local terms energy: -165.923720 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -45.190 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: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -501.753276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.753276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.588368 (E_RNA) where: Base-Base interactions energy: -342.616 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.666 local terms energy: -159.306758 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -44.837 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: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -471.735331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.735331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.076194 (E_RNA) where: Base-Base interactions energy: -314.307 where: short stacking energy: -144.392 Base-Backbone interact. energy: -0.591 local terms energy: -157.177608 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -493.184729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.184729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.859045 (E_RNA) where: Base-Base interactions energy: -339.602 where: short stacking energy: -142.027 Base-Backbone interact. energy: -1.859 local terms energy: -152.398445 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -38.973 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: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -445.089151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.089151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.397266 (E_RNA) where: Base-Base interactions energy: -295.400 where: short stacking energy: -127.196 Base-Backbone interact. energy: -0.371 local terms energy: -149.625450 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -35.307 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: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -433.391216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.391216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.659739 (E_RNA) where: Base-Base interactions energy: -301.182 where: short stacking energy: -129.656 Base-Backbone interact. energy: 0.024 local terms energy: -132.501792 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -40.024 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: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -410.977624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.977624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.444488 (E_RNA) where: Base-Base interactions energy: -289.066 where: short stacking energy: -124.041 Base-Backbone interact. energy: -0.337 local terms energy: -122.041678 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -397.101401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.101401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.462998 (E_RNA) where: Base-Base interactions energy: -267.381 where: short stacking energy: -113.134 Base-Backbone interact. energy: -0.091 local terms energy: -129.990978 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -26.264 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: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -386.835225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.835225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.440965 (E_RNA) where: Base-Base interactions energy: -262.343 where: short stacking energy: -116.565 Base-Backbone interact. energy: -0.640 local terms energy: -124.458412 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -27.355 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: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -400.833861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.833861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.030356 (E_RNA) where: Base-Base interactions energy: -277.984 where: short stacking energy: -117.115 Base-Backbone interact. energy: -0.117 local terms energy: -122.928860 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -30.683 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: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -492.781844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.781844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.211972 (E_RNA) where: Base-Base interactions energy: -337.872 where: short stacking energy: -146.769 Base-Backbone interact. energy: -0.132 local terms energy: -155.207851 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -40.768 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: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -501.545334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.545334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.908530 (E_RNA) where: Base-Base interactions energy: -350.933 where: short stacking energy: -147.741 Base-Backbone interact. energy: 0.904 local terms energy: -151.878862 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -481.167199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.167199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.568216 (E_RNA) where: Base-Base interactions energy: -324.950 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.017 local terms energy: -156.601117 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -489.764706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.764706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.382660 (E_RNA) where: Base-Base interactions energy: -338.128 where: short stacking energy: -142.714 Base-Backbone interact. energy: -0.139 local terms energy: -152.116585 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -457.959908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.959908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.023509 (E_RNA) where: Base-Base interactions energy: -304.112 where: short stacking energy: -136.720 Base-Backbone interact. energy: 0.358 local terms energy: -154.269147 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -39.434 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: 405 Temperature: 1.150000 Total energy: -447.749466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.749466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.335756 (E_RNA) where: Base-Base interactions energy: -303.433 where: short stacking energy: -139.256 Base-Backbone interact. energy: -1.076 local terms energy: -143.827192 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -38.464 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: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -414.819440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.819440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.256611 (E_RNA) where: Base-Base interactions energy: -281.317 where: short stacking energy: -118.640 Base-Backbone interact. energy: -0.271 local terms energy: -133.668362 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -32.619 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: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -409.737071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.737071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.117760 (E_RNA) where: Base-Base interactions energy: -283.849 where: short stacking energy: -110.031 Base-Backbone interact. energy: -0.263 local terms energy: -126.005944 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -33.146 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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -396.052217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.052217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.249674 (E_RNA) where: Base-Base interactions energy: -267.153 where: short stacking energy: -120.920 Base-Backbone interact. energy: -0.202 local terms energy: -128.894830 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -30.463 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: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -386.370166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.370166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.693468 (E_RNA) where: Base-Base interactions energy: -278.674 where: short stacking energy: -115.287 Base-Backbone interact. energy: 0.466 local terms energy: -108.485301 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -27.813 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -500.687705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.687705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.725000 (E_RNA) where: Base-Base interactions energy: -342.218 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.020 local terms energy: -158.486869 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -45.585 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: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -478.731471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.731471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.928249 (E_RNA) where: Base-Base interactions energy: -318.537 where: short stacking energy: -148.620 Base-Backbone interact. energy: -0.642 local terms energy: -159.749233 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -41.063 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: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -460.595736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.595736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.596773 (E_RNA) where: Base-Base interactions energy: -315.677 where: short stacking energy: -137.431 Base-Backbone interact. energy: -0.514 local terms energy: -144.405552 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -37.925 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -467.328804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.328804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.591392 (E_RNA) where: Base-Base interactions energy: -315.655 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.067 local terms energy: -151.869338 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -42.456 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -464.391096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.391096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.611668 (E_RNA) where: Base-Base interactions energy: -314.846 where: short stacking energy: -147.713 Base-Backbone interact. energy: -0.539 local terms energy: -149.226521 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -44.177 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: 406 Temperature: 1.150000 Total energy: -450.726202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.726202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.086683 (E_RNA) where: Base-Base interactions energy: -309.529 where: short stacking energy: -130.432 Base-Backbone interact. energy: -0.500 local terms energy: -141.058098 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -434.656488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.656488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.800212 (E_RNA) where: Base-Base interactions energy: -286.142 where: short stacking energy: -131.971 Base-Backbone interact. energy: -0.204 local terms energy: -148.453921 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -40.556 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: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -410.426499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.426499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.021753 (E_RNA) where: Base-Base interactions energy: -284.935 where: short stacking energy: -131.380 Base-Backbone interact. energy: -0.232 local terms energy: -128.854536 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -389.280576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.280576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.415901 (E_RNA) where: Base-Base interactions energy: -284.097 where: short stacking energy: -110.772 Base-Backbone interact. energy: -0.033 local terms energy: -105.286398 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -33.777 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: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -384.063657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.063657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.529052 (E_RNA) where: Base-Base interactions energy: -260.365 where: short stacking energy: -107.949 Base-Backbone interact. energy: -0.057 local terms energy: -124.107434 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -25.977 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: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -517.603036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.603036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.029211 (E_RNA) where: Base-Base interactions energy: -355.909 where: short stacking energy: -155.881 Base-Backbone interact. energy: -0.418 local terms energy: -161.702964 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -44.629 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: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -470.772355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.772355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.925657 (E_RNA) where: Base-Base interactions energy: -320.491 where: short stacking energy: -147.024 Base-Backbone interact. energy: -0.519 local terms energy: -149.915736 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -490.195086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.195086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.378513 (E_RNA) where: Base-Base interactions energy: -327.463 where: short stacking energy: -154.998 Base-Backbone interact. energy: -0.037 local terms energy: -162.878650 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -460.391504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.391504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.541894 (E_RNA) where: Base-Base interactions energy: -309.127 where: short stacking energy: -139.635 Base-Backbone interact. energy: 1.140 local terms energy: -152.555234 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -37.890 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: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -461.881575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.881575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.288373 (E_RNA) where: Base-Base interactions energy: -317.785 where: short stacking energy: -143.592 Base-Backbone interact. energy: -0.917 local terms energy: -143.586548 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -430.501816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.501816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.717957 (E_RNA) where: Base-Base interactions energy: -297.293 where: short stacking energy: -144.349 Base-Backbone interact. energy: -0.286 local terms energy: -134.138253 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -420.078216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.078216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.255249 (E_RNA) where: Base-Base interactions energy: -275.152 where: short stacking energy: -117.194 Base-Backbone interact. energy: -0.167 local terms energy: -144.935487 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -32.749 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: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -409.682379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.682379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.167529 (E_RNA) where: Base-Base interactions energy: -294.542 where: short stacking energy: -125.907 Base-Backbone interact. energy: -0.813 local terms energy: -114.812657 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -406.865015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.865015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.958467 (E_RNA) where: Base-Base interactions energy: -284.696 where: short stacking energy: -126.623 Base-Backbone interact. energy: -0.090 local terms energy: -126.172229 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 4.093 (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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -388.402747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.402747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.085045 (E_RNA) where: Base-Base interactions energy: -267.862 where: short stacking energy: -108.533 Base-Backbone interact. energy: -0.323 local terms energy: -120.900341 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -522.553369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.553369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.893461 (E_RNA) where: Base-Base interactions energy: -357.625 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.402 local terms energy: -164.866795 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -480.549823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.549823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.021615 (E_RNA) where: Base-Base interactions energy: -324.272 where: short stacking energy: -149.114 Base-Backbone interact. energy: 0.041 local terms energy: -156.790976 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -47.883 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: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -479.482831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.482831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.734397 (E_RNA) where: Base-Base interactions energy: -324.537 where: short stacking energy: -147.015 Base-Backbone interact. energy: -0.026 local terms energy: -155.172178 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -42.826 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: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -473.488396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.488396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.676382 (E_RNA) where: Base-Base interactions energy: -330.102 where: short stacking energy: -146.903 Base-Backbone interact. energy: -0.019 local terms energy: -143.555278 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -39.726 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: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -443.221017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.221017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.793341 (E_RNA) where: Base-Base interactions energy: -307.409 where: short stacking energy: -133.286 Base-Backbone interact. energy: -0.296 local terms energy: -136.088307 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -436.607117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.607117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.024682 (E_RNA) where: Base-Base interactions energy: -305.885 where: short stacking energy: -139.066 Base-Backbone interact. energy: -0.218 local terms energy: -130.921633 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -432.709166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.709166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.211418 (E_RNA) where: Base-Base interactions energy: -302.586 where: short stacking energy: -131.731 Base-Backbone interact. energy: 2.446 local terms energy: -133.071072 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -408.771090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.771090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.088063 (E_RNA) where: Base-Base interactions energy: -281.828 where: short stacking energy: -117.941 Base-Backbone interact. energy: -0.079 local terms energy: -127.181102 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -412.238328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.238328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.762343 (E_RNA) where: Base-Base interactions energy: -285.765 where: short stacking energy: -114.733 Base-Backbone interact. energy: 0.340 local terms energy: -129.337882 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -386.912648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.912648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.208143 (E_RNA) where: Base-Base interactions energy: -267.187 where: short stacking energy: -112.960 Base-Backbone interact. energy: -0.038 local terms energy: -119.982722 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -33.376 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: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -517.905800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.905800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.016554 (E_RNA) where: Base-Base interactions energy: -364.792 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.121 local terms energy: -153.103863 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -39.919 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: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -478.658073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.658073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.213776 (E_RNA) where: Base-Base interactions energy: -314.036 where: short stacking energy: -151.485 Base-Backbone interact. energy: 1.561 local terms energy: -166.737860 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -474.511683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.511683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.969589 (E_RNA) where: Base-Base interactions energy: -317.445 where: short stacking energy: -147.548 Base-Backbone interact. energy: -0.009 local terms energy: -157.516191 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -467.182136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.182136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.538502 (E_RNA) where: Base-Base interactions energy: -314.020 where: short stacking energy: -143.697 Base-Backbone interact. energy: -0.023 local terms energy: -153.495178 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -441.665141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.665141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.843827 (E_RNA) where: Base-Base interactions energy: -299.978 where: short stacking energy: -140.819 Base-Backbone interact. energy: -0.054 local terms energy: -141.811424 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -453.379981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.379981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.436708 (E_RNA) where: Base-Base interactions energy: -294.457 where: short stacking energy: -125.102 Base-Backbone interact. energy: -0.371 local terms energy: -158.608690 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -40.978 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: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -430.205133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.205133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.257877 (E_RNA) where: Base-Base interactions energy: -290.107 where: short stacking energy: -124.110 Base-Backbone interact. energy: -0.500 local terms energy: -139.651162 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -32.098 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: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -397.480610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.480610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.503123 (E_RNA) where: Base-Base interactions energy: -277.601 where: short stacking energy: -113.039 Base-Backbone interact. energy: 1.481 local terms energy: -124.382875 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -384.642058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.642058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.372538 (E_RNA) where: Base-Base interactions energy: -254.054 where: short stacking energy: -110.805 Base-Backbone interact. energy: -0.174 local terms energy: -131.144634 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -28.938 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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -381.603557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.603557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.680461 (E_RNA) where: Base-Base interactions energy: -266.008 where: short stacking energy: -99.025 Base-Backbone interact. energy: -1.371 local terms energy: -114.301154 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -24.522 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: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -514.896623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.896623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.940139 (E_RNA) where: Base-Base interactions energy: -357.037 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.801 local terms energy: -157.102575 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -477.717198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.717198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.954957 (E_RNA) where: Base-Base interactions energy: -329.372 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.750 local terms energy: -147.833023 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -39.375 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: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -472.314989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.314989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.793757 (E_RNA) where: Base-Base interactions energy: -325.512 where: short stacking energy: -152.217 Base-Backbone interact. energy: -0.063 local terms energy: -147.218568 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -474.170053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.170053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.299623 (E_RNA) where: Base-Base interactions energy: -319.243 where: short stacking energy: -149.503 Base-Backbone interact. energy: -0.034 local terms energy: -155.022443 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -45.690 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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -436.368310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.368310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.528772 (E_RNA) where: Base-Base interactions energy: -298.147 where: short stacking energy: -132.708 Base-Backbone interact. energy: -0.468 local terms energy: -137.913774 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -38.133 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: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -420.884034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.884034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.075177 (E_RNA) where: Base-Base interactions energy: -276.669 where: short stacking energy: -118.905 Base-Backbone interact. energy: -0.246 local terms energy: -144.160482 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -28.968 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: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -415.494426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.494426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.246601 (E_RNA) where: Base-Base interactions energy: -285.492 where: short stacking energy: -130.466 Base-Backbone interact. energy: -0.469 local terms energy: -132.285317 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -421.068657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.068657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.113446 (E_RNA) where: Base-Base interactions energy: -285.328 where: short stacking energy: -117.676 Base-Backbone interact. energy: -0.540 local terms energy: -135.246048 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -32.544 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: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -400.045599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.045599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.659433 (E_RNA) where: Base-Base interactions energy: -276.315 where: short stacking energy: -122.712 Base-Backbone interact. energy: -0.262 local terms energy: -124.082527 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -28.970 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: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -382.263159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.263159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.479584 (E_RNA) where: Base-Base interactions energy: -255.656 where: short stacking energy: -112.802 Base-Backbone interact. energy: -0.524 local terms energy: -127.298960 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -505.647618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.647618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.824185 (E_RNA) where: Base-Base interactions energy: -336.620 where: short stacking energy: -146.330 Base-Backbone interact. energy: -1.141 local terms energy: -168.063760 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -40.187 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: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -494.921205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.921205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.403422 (E_RNA) where: Base-Base interactions energy: -338.603 where: short stacking energy: -164.296 Base-Backbone interact. energy: -1.618 local terms energy: -155.182223 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -476.760578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.760578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.836310 (E_RNA) where: Base-Base interactions energy: -321.515 where: short stacking energy: -149.208 Base-Backbone interact. energy: -0.899 local terms energy: -154.422339 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -41.782 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: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -465.154735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.154735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.529318 (E_RNA) where: Base-Base interactions energy: -317.315 where: short stacking energy: -148.187 Base-Backbone interact. energy: -0.560 local terms energy: -147.654194 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -43.446 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: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -449.297418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.297418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.469246 (E_RNA) where: Base-Base interactions energy: -311.262 where: short stacking energy: -142.476 Base-Backbone interact. energy: -0.522 local terms energy: -137.685210 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -42.228 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: 411 Temperature: 1.150000 Total energy: -443.042217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.042217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.341901 (E_RNA) where: Base-Base interactions energy: -305.887 where: short stacking energy: -141.519 Base-Backbone interact. energy: 1.300 local terms energy: -138.755181 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -432.762254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.762254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.153202 (E_RNA) where: Base-Base interactions energy: -290.930 where: short stacking energy: -125.715 Base-Backbone interact. energy: -0.195 local terms energy: -142.028830 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -39.755 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: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -400.721612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.721612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.842817 (E_RNA) where: Base-Base interactions energy: -268.965 where: short stacking energy: -106.509 Base-Backbone interact. energy: 0.602 local terms energy: -132.479998 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -25.099 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: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -410.955933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.955933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.219172 (E_RNA) where: Base-Base interactions energy: -283.016 where: short stacking energy: -124.202 Base-Backbone interact. energy: -0.146 local terms energy: -129.057508 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -399.124266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.124266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.343564 (E_RNA) where: Base-Base interactions energy: -272.628 where: short stacking energy: -115.932 Base-Backbone interact. energy: -0.272 local terms energy: -126.443256 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -28.382 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: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -516.090902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.090902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.387257 (E_RNA) where: Base-Base interactions energy: -361.295 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.711 local terms energy: -154.382071 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -480.032191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.032191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.362671 (E_RNA) where: Base-Base interactions energy: -322.549 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.163 local terms energy: -157.651079 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -470.603816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.603816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.988246 (E_RNA) where: Base-Base interactions energy: -323.231 where: short stacking energy: -151.089 Base-Backbone interact. energy: -0.174 local terms energy: -147.583042 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -445.706285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.706285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.277964 (E_RNA) where: Base-Base interactions energy: -304.292 where: short stacking energy: -132.745 Base-Backbone interact. energy: -0.076 local terms energy: -141.909508 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -462.756846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.756846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.200609 (E_RNA) where: Base-Base interactions energy: -314.673 where: short stacking energy: -154.501 Base-Backbone interact. energy: 2.262 local terms energy: -150.788806 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -438.369483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.369483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.656920 (E_RNA) where: Base-Base interactions energy: -300.947 where: short stacking energy: -127.114 Base-Backbone interact. energy: -0.311 local terms energy: -137.398712 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -407.109988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.109988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.831253 (E_RNA) where: Base-Base interactions energy: -275.190 where: short stacking energy: -116.484 Base-Backbone interact. energy: -0.253 local terms energy: -132.387947 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -424.409743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.409743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.717729 (E_RNA) where: Base-Base interactions energy: -285.929 where: short stacking energy: -124.364 Base-Backbone interact. energy: 0.025 local terms energy: -138.814121 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -36.703 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: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -408.765626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.765626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.981757 (E_RNA) where: Base-Base interactions energy: -286.323 where: short stacking energy: -113.595 Base-Backbone interact. energy: 0.416 local terms energy: -123.074023 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -29.864 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: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -405.331472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.331472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.036753 (E_RNA) where: Base-Base interactions energy: -265.814 where: short stacking energy: -112.149 Base-Backbone interact. energy: -0.127 local terms energy: -140.095859 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -31.935 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -505.620115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.620115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.216895 (E_RNA) where: Base-Base interactions energy: -342.075 where: short stacking energy: -141.574 Base-Backbone interact. energy: -0.275 local terms energy: -163.866966 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -40.437 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: 2, replica: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -490.190111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.190111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.461676 (E_RNA) where: Base-Base interactions energy: -334.402 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.692 local terms energy: -155.367664 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -45.856 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: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -463.629362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.629362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.037956 (E_RNA) where: Base-Base interactions energy: -312.257 where: short stacking energy: -143.426 Base-Backbone interact. energy: -0.121 local terms energy: -151.660751 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -485.365189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.365189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.782891 (E_RNA) where: Base-Base interactions energy: -331.034 where: short stacking energy: -146.665 Base-Backbone interact. energy: -1.512 local terms energy: -153.237030 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -441.782302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.782302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.811235 (E_RNA) where: Base-Base interactions energy: -300.865 where: short stacking energy: -127.707 Base-Backbone interact. energy: -0.083 local terms energy: -140.863484 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -36.610 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: 413 Temperature: 1.150000 Total energy: -432.467762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.467762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.528258 (E_RNA) where: Base-Base interactions energy: -288.810 where: short stacking energy: -131.663 Base-Backbone interact. energy: 0.429 local terms energy: -144.147025 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -40.010 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: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -421.887359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.887359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.363976 (E_RNA) where: Base-Base interactions energy: -282.013 where: short stacking energy: -122.784 Base-Backbone interact. energy: -0.130 local terms energy: -140.221381 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -427.808186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.808186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.358768 (E_RNA) where: Base-Base interactions energy: -295.986 where: short stacking energy: -122.190 Base-Backbone interact. energy: -0.201 local terms energy: -132.172026 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -414.328308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.328308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.726035 (E_RNA) where: Base-Base interactions energy: -298.097 where: short stacking energy: -133.988 Base-Backbone interact. energy: -0.234 local terms energy: -116.395220 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -36.275 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: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -390.762062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.762062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.097171 (E_RNA) where: Base-Base interactions energy: -274.678 where: short stacking energy: -107.310 Base-Backbone interact. energy: -0.124 local terms energy: -116.295920 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -30.442 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: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -497.230905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.230905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.614480 (E_RNA) where: Base-Base interactions energy: -326.871 where: short stacking energy: -159.736 Base-Backbone interact. energy: 0.732 local terms energy: -171.474924 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -35.527 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -490.765670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.765670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.948671 (E_RNA) where: Base-Base interactions energy: -331.017 where: short stacking energy: -147.980 Base-Backbone interact. energy: -0.472 local terms energy: -159.460192 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -40.503 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: 414 Temperature: 1.000000 Total energy: -483.565456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.565456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.807109 (E_RNA) where: Base-Base interactions energy: -336.346 where: short stacking energy: -144.062 Base-Backbone interact. energy: -0.088 local terms energy: -147.372838 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -457.501786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.501786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.857082 (E_RNA) where: Base-Base interactions energy: -312.502 where: short stacking energy: -129.666 Base-Backbone interact. energy: -0.323 local terms energy: -145.032396 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -33.703 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: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -448.886036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.886036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.187248 (E_RNA) where: Base-Base interactions energy: -298.100 where: short stacking energy: -139.902 Base-Backbone interact. energy: -0.466 local terms energy: -150.620815 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -439.709481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.709481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.193309 (E_RNA) where: Base-Base interactions energy: -294.640 where: short stacking energy: -124.926 Base-Backbone interact. energy: -0.007 local terms energy: -145.546108 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -402.206184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.206184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.390912 (E_RNA) where: Base-Base interactions energy: -271.498 where: short stacking energy: -103.982 Base-Backbone interact. energy: -0.210 local terms energy: -130.682981 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -417.951752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.951752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.506380 (E_RNA) where: Base-Base interactions energy: -276.638 where: short stacking energy: -121.800 Base-Backbone interact. energy: -0.309 local terms energy: -141.559877 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -407.301912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.301912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.609974 (E_RNA) where: Base-Base interactions energy: -282.566 where: short stacking energy: -119.970 Base-Backbone interact. energy: -1.449 local terms energy: -123.594739 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -31.614 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: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -353.122238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.122238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.133131 (E_RNA) where: Base-Base interactions energy: -244.661 where: short stacking energy: -98.948 Base-Backbone interact. energy: 0.151 local terms energy: -109.623142 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -19.315 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: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -500.509237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.509237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.611207 (E_RNA) where: Base-Base interactions energy: -334.443 where: short stacking energy: -153.782 Base-Backbone interact. energy: -0.739 local terms energy: -165.428948 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -44.396 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: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -487.292393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.292393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.294068 (E_RNA) where: Base-Base interactions energy: -319.695 where: short stacking energy: -144.645 Base-Backbone interact. energy: -0.024 local terms energy: -167.575520 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -43.156 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: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -472.201833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.201833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.386034 (E_RNA) where: Base-Base interactions energy: -314.869 where: short stacking energy: -134.042 Base-Backbone interact. energy: -0.366 local terms energy: -157.150649 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -40.939 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: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -462.499423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.499423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.786005 (E_RNA) where: Base-Base interactions energy: -303.701 where: short stacking energy: -129.503 Base-Backbone interact. energy: -0.454 local terms energy: -158.631170 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -41.837 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: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -468.583248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.583248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.808274 (E_RNA) where: Base-Base interactions energy: -322.683 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.296 local terms energy: -145.829434 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -413.524032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.524032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.758909 (E_RNA) where: Base-Base interactions energy: -274.309 where: short stacking energy: -109.182 Base-Backbone interact. energy: 0.103 local terms energy: -139.553684 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -426.130450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.130450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.150029 (E_RNA) where: Base-Base interactions energy: -287.377 where: short stacking energy: -119.157 Base-Backbone interact. energy: -0.003 local terms energy: -138.769341 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -32.914 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: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -421.442610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.442610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.217989 (E_RNA) where: Base-Base interactions energy: -288.734 where: short stacking energy: -122.206 Base-Backbone interact. energy: -0.245 local terms energy: -134.238640 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -402.151066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.151066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.694035 (E_RNA) where: Base-Base interactions energy: -270.861 where: short stacking energy: -112.772 Base-Backbone interact. energy: -0.612 local terms energy: -131.221382 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -381.902132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.902132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.653140 (E_RNA) where: Base-Base interactions energy: -247.544 where: short stacking energy: -107.181 Base-Backbone interact. energy: -0.267 local terms energy: -134.841849 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -34.523 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: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -495.068230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.068230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.424245 (E_RNA) where: Base-Base interactions energy: -323.360 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.020 local terms energy: -172.043564 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -478.171646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.171646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.322099 (E_RNA) where: Base-Base interactions energy: -321.372 where: short stacking energy: -138.131 Base-Backbone interact. energy: 0.322 local terms energy: -157.271863 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -39.974 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: 416 Temperature: 1.000000 Total energy: -469.605357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.605357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.733305 (E_RNA) where: Base-Base interactions energy: -313.782 where: short stacking energy: -150.320 Base-Backbone interact. energy: -0.695 local terms energy: -155.256212 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -39.884 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: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -466.554932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.554932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.872206 (E_RNA) where: Base-Base interactions energy: -312.189 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.153 local terms energy: -154.530251 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -40.084 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: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -434.038817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.038817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.077964 (E_RNA) where: Base-Base interactions energy: -295.246 where: short stacking energy: -121.236 Base-Backbone interact. energy: -0.893 local terms energy: -137.939012 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -34.017 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: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -419.823495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.823495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.124370 (E_RNA) where: Base-Base interactions energy: -296.860 where: short stacking energy: -134.055 Base-Backbone interact. energy: -0.044 local terms energy: -123.220414 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -404.738305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.738305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.085683 (E_RNA) where: Base-Base interactions energy: -277.284 where: short stacking energy: -115.013 Base-Backbone interact. energy: -0.417 local terms energy: -127.385041 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -29.609 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: 416 Temperature: 1.250000 Total energy: -416.589677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.589677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.951544 (E_RNA) where: Base-Base interactions energy: -283.757 where: short stacking energy: -131.853 Base-Backbone interact. energy: -0.107 local terms energy: -133.087742 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -39.098 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: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -411.479717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.479717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.682407 (E_RNA) where: Base-Base interactions energy: -282.809 where: short stacking energy: -128.734 Base-Backbone interact. energy: -0.590 local terms energy: -128.283973 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -35.976 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: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -401.768250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.768250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.410111 (E_RNA) where: Base-Base interactions energy: -268.274 where: short stacking energy: -116.753 Base-Backbone interact. energy: -0.431 local terms energy: -133.705570 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -32.712 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: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -497.959310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.959310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.260473 (E_RNA) where: Base-Base interactions energy: -336.592 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.303 local terms energy: -161.365431 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -45.193 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: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -507.180640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.180640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.324645 (E_RNA) where: Base-Base interactions energy: -336.935 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.626 local terms energy: -169.763121 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -470.669618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.669618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.817517 (E_RNA) where: Base-Base interactions energy: -322.196 where: short stacking energy: -146.600 Base-Backbone interact. energy: -0.287 local terms energy: -148.334026 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -38.088 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: 417 Temperature: 1.050000 Total energy: -466.406080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.406080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.520521 (E_RNA) where: Base-Base interactions energy: -321.363 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.032 local terms energy: -145.125120 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -46.357 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: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -445.337238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.337238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.903040 (E_RNA) where: Base-Base interactions energy: -306.703 where: short stacking energy: -146.540 Base-Backbone interact. energy: -0.044 local terms energy: -139.155770 where: bonds (distance) C4'-P energy: -26.224 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -423.895046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.895046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.046634 (E_RNA) where: Base-Base interactions energy: -293.025 where: short stacking energy: -124.405 Base-Backbone interact. energy: 0.763 local terms energy: -131.784870 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -420.139980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.139980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.604707 (E_RNA) where: Base-Base interactions energy: -294.190 where: short stacking energy: -130.070 Base-Backbone interact. energy: -0.344 local terms energy: -126.070358 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -414.527586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.527586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.999654 (E_RNA) where: Base-Base interactions energy: -274.210 where: short stacking energy: -109.563 Base-Backbone interact. energy: -0.364 local terms energy: -140.425681 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -33.413 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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -399.677599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.677599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.047723 (E_RNA) where: Base-Base interactions energy: -267.064 where: short stacking energy: -108.241 Base-Backbone interact. energy: -0.376 local terms energy: -132.608257 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -402.948315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.948315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.860950 (E_RNA) where: Base-Base interactions energy: -266.090 where: short stacking energy: -112.745 Base-Backbone interact. energy: -1.110 local terms energy: -136.660711 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -497.749054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.749054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.935268 (E_RNA) where: Base-Base interactions energy: -330.840 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.007 local terms energy: -167.087913 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -483.755663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.755663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.881756 (E_RNA) where: Base-Base interactions energy: -325.164 where: short stacking energy: -147.741 Base-Backbone interact. energy: 0.817 local terms energy: -159.534716 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -40.781 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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -467.703934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.703934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.786550 (E_RNA) where: Base-Base interactions energy: -315.722 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.035 local terms energy: -152.029575 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -43.646 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: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -458.855921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.855921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.190630 (E_RNA) where: Base-Base interactions energy: -314.430 where: short stacking energy: -140.595 Base-Backbone interact. energy: 0.679 local terms energy: -145.440399 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -34.098 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -430.947289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.947289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.016810 (E_RNA) where: Base-Base interactions energy: -298.745 where: short stacking energy: -128.245 Base-Backbone interact. energy: -0.221 local terms energy: -132.050483 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -425.965020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.965020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.109003 (E_RNA) where: Base-Base interactions energy: -292.184 where: short stacking energy: -119.874 Base-Backbone interact. energy: 0.183 local terms energy: -134.108373 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -30.393 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: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -404.955232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.955232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.147417 (E_RNA) where: Base-Base interactions energy: -265.517 where: short stacking energy: -110.778 Base-Backbone interact. energy: -0.628 local terms energy: -140.002404 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -416.289218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.289218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.434544 (E_RNA) where: Base-Base interactions energy: -280.014 where: short stacking energy: -116.346 Base-Backbone interact. energy: -0.608 local terms energy: -135.812988 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -407.398618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.398618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.730393 (E_RNA) where: Base-Base interactions energy: -278.331 where: short stacking energy: -116.621 Base-Backbone interact. energy: 0.701 local terms energy: -130.100480 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -32.874 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: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -397.634990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.634990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.916749 (E_RNA) where: Base-Base interactions energy: -271.857 where: short stacking energy: -111.847 Base-Backbone interact. energy: -0.569 local terms energy: -125.490996 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -34.542 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: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -492.470055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.470055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.904512 (E_RNA) where: Base-Base interactions energy: -327.804 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.101 local terms energy: -164.999260 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -481.200333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.200333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.527217 (E_RNA) where: Base-Base interactions energy: -319.331 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.043 local terms energy: -162.154021 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -32.381 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -45.582 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: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -456.171469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.171469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.620008 (E_RNA) where: Base-Base interactions energy: -295.041 where: short stacking energy: -133.824 Base-Backbone interact. energy: 1.053 local terms energy: -162.632496 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -458.834817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.834817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.181869 (E_RNA) where: Base-Base interactions energy: -310.620 where: short stacking energy: -131.448 Base-Backbone interact. energy: -0.238 local terms energy: -148.323824 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -433.464299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.464299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.905859 (E_RNA) where: Base-Base interactions energy: -295.346 where: short stacking energy: -130.256 Base-Backbone interact. energy: 0.466 local terms energy: -139.025262 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -33.272 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: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -419.161882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.161882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.449229 (E_RNA) where: Base-Base interactions energy: -280.357 where: short stacking energy: -121.623 Base-Backbone interact. energy: 1.003 local terms energy: -140.095234 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -425.238684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.238684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.840816 (E_RNA) where: Base-Base interactions energy: -298.257 where: short stacking energy: -133.560 Base-Backbone interact. energy: -0.133 local terms energy: -127.450989 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -414.547016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.547016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.319622 (E_RNA) where: Base-Base interactions energy: -274.707 where: short stacking energy: -118.164 Base-Backbone interact. energy: -0.043 local terms energy: -140.570101 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -407.092250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.092250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.981237 (E_RNA) where: Base-Base interactions energy: -284.747 where: short stacking energy: -123.206 Base-Backbone interact. energy: 0.177 local terms energy: -123.411162 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -379.096090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.096090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.905480 (E_RNA) where: Base-Base interactions energy: -264.014 where: short stacking energy: -109.844 Base-Backbone interact. energy: 0.381 local terms energy: -116.272272 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -495.517134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.517134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.665547 (E_RNA) where: Base-Base interactions energy: -327.580 where: short stacking energy: -149.271 Base-Backbone interact. energy: -0.453 local terms energy: -167.632660 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -488.898059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.898059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.043678 (E_RNA) where: Base-Base interactions energy: -329.345 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.531 local terms energy: -159.167547 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -465.968194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.968194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.520830 (E_RNA) where: Base-Base interactions energy: -313.359 where: short stacking energy: -136.489 Base-Backbone interact. energy: -0.199 local terms energy: -152.962566 where: bonds (distance) C4'-P energy: -33.485 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -463.404243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.404243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.546196 (E_RNA) where: Base-Base interactions energy: -310.086 where: short stacking energy: -133.456 Base-Backbone interact. energy: -0.195 local terms energy: -153.265048 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -39.965 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: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -443.965919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.965919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.047417 (E_RNA) where: Base-Base interactions energy: -297.837 where: short stacking energy: -129.392 Base-Backbone interact. energy: -0.258 local terms energy: -145.952733 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -40.047 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: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -454.044649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.044649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.155162 (E_RNA) where: Base-Base interactions energy: -318.995 where: short stacking energy: -136.288 Base-Backbone interact. energy: -0.527 local terms energy: -134.633330 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -32.768 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: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -441.993188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.993188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.260472 (E_RNA) where: Base-Base interactions energy: -300.177 where: short stacking energy: -129.383 Base-Backbone interact. energy: -1.136 local terms energy: -140.947517 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -406.137546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.137546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.385601 (E_RNA) where: Base-Base interactions energy: -278.626 where: short stacking energy: -105.988 Base-Backbone interact. energy: -0.718 local terms energy: -127.041314 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -33.258 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: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -403.266434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.266434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.541148 (E_RNA) where: Base-Base interactions energy: -261.685 where: short stacking energy: -104.370 Base-Backbone interact. energy: -0.451 local terms energy: -141.405613 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -36.986 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: 420 Temperature: 1.350000 Total energy: -391.306286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.306286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.256290 (E_RNA) where: Base-Base interactions energy: -261.777 where: short stacking energy: -117.182 Base-Backbone interact. energy: -0.189 local terms energy: -130.290407 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -499.432923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.432923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.806211 (E_RNA) where: Base-Base interactions energy: -326.894 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.007 local terms energy: -172.905143 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -481.463897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.463897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.826935 (E_RNA) where: Base-Base interactions energy: -329.339 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.153 local terms energy: -152.334477 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -466.707629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.707629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.913534 (E_RNA) where: Base-Base interactions energy: -302.681 where: short stacking energy: -135.472 Base-Backbone interact. energy: -0.783 local terms energy: -163.449315 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -445.625569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.625569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.959591 (E_RNA) where: Base-Base interactions energy: -299.332 where: short stacking energy: -130.627 Base-Backbone interact. energy: -2.652 local terms energy: -143.975413 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -36.492 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -436.500856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.500856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.870929 (E_RNA) where: Base-Base interactions energy: -306.920 where: short stacking energy: -133.215 Base-Backbone interact. energy: -1.744 local terms energy: -128.206275 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -33.064 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: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -426.220445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.220445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.547616 (E_RNA) where: Base-Base interactions energy: -293.987 where: short stacking energy: -121.159 Base-Backbone interact. energy: -0.169 local terms energy: -132.391740 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -38.506 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: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -435.513195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.513195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.726342 (E_RNA) where: Base-Base interactions energy: -294.574 where: short stacking energy: -135.895 Base-Backbone interact. energy: -0.301 local terms energy: -140.851297 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -405.249380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.249380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.612033 (E_RNA) where: Base-Base interactions energy: -284.846 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.528 local terms energy: -120.237983 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -27.130 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: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -406.246004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.246004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.630561 (E_RNA) where: Base-Base interactions energy: -275.964 where: short stacking energy: -114.797 Base-Backbone interact. energy: -0.283 local terms energy: -130.383592 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -388.386933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.386933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.911010 (E_RNA) where: Base-Base interactions energy: -258.466 where: short stacking energy: -102.420 Base-Backbone interact. energy: -0.132 local terms energy: -130.312754 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -490.440126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.440126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.817429 (E_RNA) where: Base-Base interactions energy: -340.982 where: short stacking energy: -151.446 Base-Backbone interact. energy: -0.383 local terms energy: -149.453151 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -480.153897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.153897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.576155 (E_RNA) where: Base-Base interactions energy: -320.199 where: short stacking energy: -149.888 Base-Backbone interact. energy: -0.059 local terms energy: -160.318272 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -451.263496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.263496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.789254 (E_RNA) where: Base-Base interactions energy: -305.571 where: short stacking energy: -126.063 Base-Backbone interact. energy: -0.163 local terms energy: -146.054706 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -464.512535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.512535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.722355 (E_RNA) where: Base-Base interactions energy: -315.705 where: short stacking energy: -132.440 Base-Backbone interact. energy: -0.409 local terms energy: -148.608003 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -37.528 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: 422 Temperature: 1.100000 Total energy: -450.434820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.434820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.092364 (E_RNA) where: Base-Base interactions energy: -304.894 where: short stacking energy: -143.528 Base-Backbone interact. energy: -0.763 local terms energy: -145.435696 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -423.251713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.251713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.488284 (E_RNA) where: Base-Base interactions energy: -290.321 where: short stacking energy: -126.968 Base-Backbone interact. energy: -0.111 local terms energy: -133.055611 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -33.195 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: 422 Temperature: 1.200000 Total energy: -415.974741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.974741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.298480 (E_RNA) where: Base-Base interactions energy: -285.003 where: short stacking energy: -108.483 Base-Backbone interact. energy: -0.472 local terms energy: -130.823548 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -26.110 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: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -418.051910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.051910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.328294 (E_RNA) where: Base-Base interactions energy: -291.784 where: short stacking energy: -127.224 Base-Backbone interact. energy: 0.156 local terms energy: -126.700270 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -401.883577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.883577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.988545 (E_RNA) where: Base-Base interactions energy: -267.904 where: short stacking energy: -111.492 Base-Backbone interact. energy: 0.971 local terms energy: -135.055610 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -30.660 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: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -385.779342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.779342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.514262 (E_RNA) where: Base-Base interactions energy: -262.102 where: short stacking energy: -111.310 Base-Backbone interact. energy: -0.709 local terms energy: -123.702850 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -26.059 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: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -497.883458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.883458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.267873 (E_RNA) where: Base-Base interactions energy: -339.763 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.360 local terms energy: -158.144944 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -487.205924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.205924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.454792 (E_RNA) where: Base-Base interactions energy: -325.006 where: short stacking energy: -143.837 Base-Backbone interact. energy: -0.038 local terms energy: -162.410789 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -461.706361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.706361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.056436 (E_RNA) where: Base-Base interactions energy: -316.728 where: short stacking energy: -131.090 Base-Backbone interact. energy: 0.132 local terms energy: -145.461044 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -460.595014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.595014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.891163 (E_RNA) where: Base-Base interactions energy: -322.717 where: short stacking energy: -140.677 Base-Backbone interact. energy: -0.464 local terms energy: -137.710745 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -38.511 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: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -454.366036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.366036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.882011 (E_RNA) where: Base-Base interactions energy: -309.920 where: short stacking energy: -145.010 Base-Backbone interact. energy: -0.004 local terms energy: -144.957903 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -43.013 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: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -426.036267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.036267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.824574 (E_RNA) where: Base-Base interactions energy: -301.262 where: short stacking energy: -125.968 Base-Backbone interact. energy: -0.417 local terms energy: -125.145662 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -30.396 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: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -422.140971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.140971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.365023 (E_RNA) where: Base-Base interactions energy: -293.430 where: short stacking energy: -127.146 Base-Backbone interact. energy: -0.068 local terms energy: -128.867273 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -33.344 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: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -410.454799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.454799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.815876 (E_RNA) where: Base-Base interactions energy: -284.354 where: short stacking energy: -123.690 Base-Backbone interact. energy: -0.420 local terms energy: -126.041814 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -36.183 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: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -410.783622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.783622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.077746 (E_RNA) where: Base-Base interactions energy: -284.190 where: short stacking energy: -111.828 Base-Backbone interact. energy: 0.241 local terms energy: -127.128205 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -28.895 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: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -380.953491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.953491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.281355 (E_RNA) where: Base-Base interactions energy: -262.426 where: short stacking energy: -103.698 Base-Backbone interact. energy: 2.611 local terms energy: -121.465701 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -495.569911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.569911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.123206 (E_RNA) where: Base-Base interactions energy: -327.556 where: short stacking energy: -146.884 Base-Backbone interact. energy: 0.137 local terms energy: -168.704040 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -44.548 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: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -466.048251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.048251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.538247 (E_RNA) where: Base-Base interactions energy: -314.292 where: short stacking energy: -133.889 Base-Backbone interact. energy: -0.169 local terms energy: -152.077996 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -474.619767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.619767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.842354 (E_RNA) where: Base-Base interactions energy: -326.082 where: short stacking energy: -136.756 Base-Backbone interact. energy: -0.116 local terms energy: -148.643804 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -36.371 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: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -466.615916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.615916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.844259 (E_RNA) where: Base-Base interactions energy: -313.239 where: short stacking energy: -134.771 Base-Backbone interact. energy: -0.265 local terms energy: -153.340430 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -461.856298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.856298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.219881 (E_RNA) where: Base-Base interactions energy: -301.703 where: short stacking energy: -133.886 Base-Backbone interact. energy: -0.003 local terms energy: -160.513674 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -413.779487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.779487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.885947 (E_RNA) where: Base-Base interactions energy: -283.050 where: short stacking energy: -110.057 Base-Backbone interact. energy: 1.835 local terms energy: -132.671445 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -435.710401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.710401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.898950 (E_RNA) where: Base-Base interactions energy: -288.863 where: short stacking energy: -122.564 Base-Backbone interact. energy: -0.520 local terms energy: -146.515323 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -31.874 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: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -413.728224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.728224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.143685 (E_RNA) where: Base-Base interactions energy: -284.058 where: short stacking energy: -111.185 Base-Backbone interact. energy: -0.560 local terms energy: -129.525069 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -31.220 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -398.311984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.311984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.745792 (E_RNA) where: Base-Base interactions energy: -265.800 where: short stacking energy: -114.042 Base-Backbone interact. energy: -0.219 local terms energy: -132.727632 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -31.343 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: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -386.854251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.854251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.425025 (E_RNA) where: Base-Base interactions energy: -269.288 where: short stacking energy: -104.314 Base-Backbone interact. energy: -0.238 local terms energy: -117.899294 where: bonds (distance) C4'-P energy: -34.780 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -24.620 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: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -499.044543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.044543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.125328 (E_RNA) where: Base-Base interactions energy: -324.768 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.555 local terms energy: -173.802665 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -34.887 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -497.587391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.587391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.671020 (E_RNA) where: Base-Base interactions energy: -345.731 where: short stacking energy: -140.345 Base-Backbone interact. energy: -1.502 local terms energy: -150.438373 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -38.233 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: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -496.610875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.610875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.848292 (E_RNA) where: Base-Base interactions energy: -329.224 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.043 local terms energy: -167.581179 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -37.258 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -454.038719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.038719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.278006 (E_RNA) where: Base-Base interactions energy: -306.366 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.077 local terms energy: -147.835401 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -40.979 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: 425 Temperature: 1.100000 Total energy: -444.438346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.438346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.504645 (E_RNA) where: Base-Base interactions energy: -301.246 where: short stacking energy: -140.585 Base-Backbone interact. energy: 0.093 local terms energy: -143.350979 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -428.177426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.177426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.621442 (E_RNA) where: Base-Base interactions energy: -282.916 where: short stacking energy: -133.729 Base-Backbone interact. energy: -0.084 local terms energy: -145.621592 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -40.272 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: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -409.381098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.381098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.493174 (E_RNA) where: Base-Base interactions energy: -279.909 where: short stacking energy: -116.682 Base-Backbone interact. energy: 1.371 local terms energy: -130.955471 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -26.427 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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -425.111317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.111317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.967700 (E_RNA) where: Base-Base interactions energy: -294.552 where: short stacking energy: -127.448 Base-Backbone interact. energy: -0.021 local terms energy: -131.395057 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -391.637386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.637386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.238521 (E_RNA) where: Base-Base interactions energy: -273.454 where: short stacking energy: -106.949 Base-Backbone interact. energy: -0.589 local terms energy: -118.196249 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -29.637 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: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -384.603055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.603055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.074420 (E_RNA) where: Base-Base interactions energy: -277.295 where: short stacking energy: -111.521 Base-Backbone interact. energy: 1.312 local terms energy: -109.091029 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -30.050 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: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -496.247679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.247679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.606970 (E_RNA) where: Base-Base interactions energy: -340.119 where: short stacking energy: -147.914 Base-Backbone interact. energy: -0.791 local terms energy: -155.696111 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -38.996 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -475.825942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.825942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.261695 (E_RNA) where: Base-Base interactions energy: -316.537 where: short stacking energy: -149.750 Base-Backbone interact. energy: -0.065 local terms energy: -159.659860 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -457.749064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.749064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.204973 (E_RNA) where: Base-Base interactions energy: -304.880 where: short stacking energy: -138.948 Base-Backbone interact. energy: -0.103 local terms energy: -153.221932 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -465.843400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.843400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.015860 (E_RNA) where: Base-Base interactions energy: -313.732 where: short stacking energy: -146.458 Base-Backbone interact. energy: -0.359 local terms energy: -151.925164 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -40.812 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: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -452.598875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.598875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.848363 (E_RNA) where: Base-Base interactions energy: -300.067 where: short stacking energy: -134.481 Base-Backbone interact. energy: -0.062 local terms energy: -152.718724 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -36.474 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: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -414.878160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.878160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.106994 (E_RNA) where: Base-Base interactions energy: -284.687 where: short stacking energy: -123.370 Base-Backbone interact. energy: 0.650 local terms energy: -131.069921 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -26.174 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: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -425.933388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.933388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.205311 (E_RNA) where: Base-Base interactions energy: -286.139 where: short stacking energy: -123.552 Base-Backbone interact. energy: -0.599 local terms energy: -139.467828 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -33.078 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: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -407.638263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.638263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.518308 (E_RNA) where: Base-Base interactions energy: -273.971 where: short stacking energy: -111.734 Base-Backbone interact. energy: 0.062 local terms energy: -134.609985 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -405.944020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.944020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.133689 (E_RNA) where: Base-Base interactions energy: -274.341 where: short stacking energy: -113.748 Base-Backbone interact. energy: -0.570 local terms energy: -131.222611 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -29.438 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: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -397.366890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.366890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.796609 (E_RNA) where: Base-Base interactions energy: -281.417 where: short stacking energy: -120.789 Base-Backbone interact. energy: -0.653 local terms energy: -115.726003 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -27.894 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: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -507.047021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.047021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.095698 (E_RNA) where: Base-Base interactions energy: -346.816 where: short stacking energy: -150.322 Base-Backbone interact. energy: -0.924 local terms energy: -159.356420 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -489.861859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.861859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.011931 (E_RNA) where: Base-Base interactions energy: -328.531 where: short stacking energy: -148.053 Base-Backbone interact. energy: -0.133 local terms energy: -161.348504 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -42.612 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: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -473.216877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.216877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.327210 (E_RNA) where: Base-Base interactions energy: -326.722 where: short stacking energy: -138.831 Base-Backbone interact. energy: 0.721 local terms energy: -147.325658 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -461.126649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.126649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.268627 (E_RNA) where: Base-Base interactions energy: -313.609 where: short stacking energy: -144.846 Base-Backbone interact. energy: 4.941 local terms energy: -152.600735 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -41.834 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: 427 Temperature: 1.100000 Total energy: -452.492785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.492785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.880271 (E_RNA) where: Base-Base interactions energy: -303.597 where: short stacking energy: -140.840 Base-Backbone interact. energy: 0.663 local terms energy: -149.946848 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -41.696 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: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -435.041317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.041317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.174332 (E_RNA) where: Base-Base interactions energy: -297.651 where: short stacking energy: -127.571 Base-Backbone interact. energy: -0.306 local terms energy: -137.218080 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -31.117 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: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -413.666121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.666121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.331238 (E_RNA) where: Base-Base interactions energy: -284.375 where: short stacking energy: -128.631 Base-Backbone interact. energy: -0.161 local terms energy: -131.795606 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -408.428618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.428618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.281869 (E_RNA) where: Base-Base interactions energy: -272.330 where: short stacking energy: -114.634 Base-Backbone interact. energy: -0.272 local terms energy: -136.680078 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -385.273028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.273028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.302852 (E_RNA) where: Base-Base interactions energy: -264.543 where: short stacking energy: -111.909 Base-Backbone interact. energy: -0.451 local terms energy: -120.309027 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -32.001 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: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -386.184339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.184339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.426046 (E_RNA) where: Base-Base interactions energy: -261.723 where: short stacking energy: -108.298 Base-Backbone interact. energy: -0.418 local terms energy: -124.284537 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -34.185 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: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -510.579227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.579227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.982240 (E_RNA) where: Base-Base interactions energy: -351.101 where: short stacking energy: -160.604 Base-Backbone interact. energy: 0.103 local terms energy: -159.983970 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -477.537168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.537168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.838785 (E_RNA) where: Base-Base interactions energy: -318.145 where: short stacking energy: -140.736 Base-Backbone interact. energy: -0.157 local terms energy: -159.536972 where: bonds (distance) C4'-P energy: -32.826 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -41.960 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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -469.790450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.790450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.154924 (E_RNA) where: Base-Base interactions energy: -311.767 where: short stacking energy: -152.639 Base-Backbone interact. energy: 0.028 local terms energy: -158.415819 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -45.427 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: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -464.794258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.794258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.943016 (E_RNA) where: Base-Base interactions energy: -308.231 where: short stacking energy: -136.703 Base-Backbone interact. energy: -0.431 local terms energy: -156.280860 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -42.880 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: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -449.117354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.117354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.225952 (E_RNA) where: Base-Base interactions energy: -297.138 where: short stacking energy: -130.808 Base-Backbone interact. energy: -0.087 local terms energy: -152.001615 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -428.750870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.750870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.827425 (E_RNA) where: Base-Base interactions energy: -286.456 where: short stacking energy: -118.199 Base-Backbone interact. energy: 1.125 local terms energy: -143.496576 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -30.958 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: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -421.421591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.421591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.761793 (E_RNA) where: Base-Base interactions energy: -278.410 where: short stacking energy: -119.695 Base-Backbone interact. energy: -0.267 local terms energy: -143.084634 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -410.289932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.289932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.797488 (E_RNA) where: Base-Base interactions energy: -275.659 where: short stacking energy: -119.818 Base-Backbone interact. energy: -0.034 local terms energy: -138.104912 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 3.508 (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: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -388.923725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.923725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.324687 (E_RNA) where: Base-Base interactions energy: -254.686 where: short stacking energy: -105.743 Base-Backbone interact. energy: -0.036 local terms energy: -134.602883 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -27.771 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: 428 Temperature: 1.350000 Total energy: -401.603285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.603285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.821095 (E_RNA) where: Base-Base interactions energy: -284.082 where: short stacking energy: -116.566 Base-Backbone interact. energy: -0.085 local terms energy: -117.653807 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -31.992 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: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -502.132958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.132958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.507687 (E_RNA) where: Base-Base interactions energy: -332.392 where: short stacking energy: -147.624 Base-Backbone interact. energy: -0.884 local terms energy: -169.231516 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -481.965885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.965885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.534932 (E_RNA) where: Base-Base interactions energy: -337.353 where: short stacking energy: -145.016 Base-Backbone interact. energy: -0.009 local terms energy: -145.172281 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -38.491 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -471.432672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.432672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.940828 (E_RNA) where: Base-Base interactions energy: -324.749 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.068 local terms energy: -147.124534 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -458.266525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.266525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.504606 (E_RNA) where: Base-Base interactions energy: -306.302 where: short stacking energy: -138.621 Base-Backbone interact. energy: -0.414 local terms energy: -151.788244 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -441.638215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.638215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.104308 (E_RNA) where: Base-Base interactions energy: -302.548 where: short stacking energy: -134.728 Base-Backbone interact. energy: -0.094 local terms energy: -139.462723 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -41.858 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: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -437.545867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.545867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.575026 (E_RNA) where: Base-Base interactions energy: -311.845 where: short stacking energy: -134.288 Base-Backbone interact. energy: -0.418 local terms energy: -125.312563 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -28.472 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: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -421.274626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.274626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.326674 (E_RNA) where: Base-Base interactions energy: -286.846 where: short stacking energy: -122.850 Base-Backbone interact. energy: 1.455 local terms energy: -135.935346 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -31.512 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: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -390.490221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.490221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.961666 (E_RNA) where: Base-Base interactions energy: -266.704 where: short stacking energy: -111.061 Base-Backbone interact. energy: 0.223 local terms energy: -124.480512 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -32.654 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: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -403.010921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.010921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.271729 (E_RNA) where: Base-Base interactions energy: -282.088 where: short stacking energy: -119.372 Base-Backbone interact. energy: -0.230 local terms energy: -120.953987 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -33.162 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: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -390.288491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.288491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.865350 (E_RNA) where: Base-Base interactions energy: -274.806 where: short stacking energy: -109.173 Base-Backbone interact. energy: 1.732 local terms energy: -117.791165 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -27.945 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: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -484.036546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.036546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.083740 (E_RNA) where: Base-Base interactions energy: -325.433 where: short stacking energy: -145.867 Base-Backbone interact. energy: -0.728 local terms energy: -157.922885 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -492.610595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.610595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.676961 (E_RNA) where: Base-Base interactions energy: -337.675 where: short stacking energy: -136.982 Base-Backbone interact. energy: -0.089 local terms energy: -154.912505 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -42.570 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: 430 Temperature: 1.000000 Total energy: -470.350810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.350810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.188955 (E_RNA) where: Base-Base interactions energy: -315.916 where: short stacking energy: -130.726 Base-Backbone interact. energy: -0.343 local terms energy: -154.930418 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -453.785232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.785232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.014479 (E_RNA) where: Base-Base interactions energy: -314.558 where: short stacking energy: -126.972 Base-Backbone interact. energy: 0.153 local terms energy: -139.609208 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -31.964 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -435.538108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.538108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.608298 (E_RNA) where: Base-Base interactions energy: -302.749 where: short stacking energy: -134.804 Base-Backbone interact. energy: -0.017 local terms energy: -132.842374 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -443.232496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.232496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.273479 (E_RNA) where: Base-Base interactions energy: -300.261 where: short stacking energy: -127.120 Base-Backbone interact. energy: -0.707 local terms energy: -142.305111 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -33.065 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: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -420.186497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.186497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.641532 (E_RNA) where: Base-Base interactions energy: -288.475 where: short stacking energy: -123.830 Base-Backbone interact. energy: -0.176 local terms energy: -131.991161 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -37.080 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: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -399.256482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.256482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.060271 (E_RNA) where: Base-Base interactions energy: -272.203 where: short stacking energy: -112.390 Base-Backbone interact. energy: -0.525 local terms energy: -127.332359 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -28.729 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: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -399.984216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.984216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.467764 (E_RNA) where: Base-Base interactions energy: -279.198 where: short stacking energy: -119.554 Base-Backbone interact. energy: -0.212 local terms energy: -121.056914 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -401.923572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.923572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.265317 (E_RNA) where: Base-Base interactions energy: -284.802 where: short stacking energy: -109.595 Base-Backbone interact. energy: -0.084 local terms energy: -117.378652 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -29.057 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: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -484.289566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.289566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.751642 (E_RNA) where: Base-Base interactions energy: -322.087 where: short stacking energy: -144.941 Base-Backbone interact. energy: -0.158 local terms energy: -162.506556 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -504.968668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.968668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.541486 (E_RNA) where: Base-Base interactions energy: -342.000 where: short stacking energy: -134.645 Base-Backbone interact. energy: -0.760 local terms energy: -162.782005 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -43.085 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: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -459.831055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.831055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.955662 (E_RNA) where: Base-Base interactions energy: -313.788 where: short stacking energy: -144.040 Base-Backbone interact. energy: -0.973 local terms energy: -145.194926 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -450.196787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.196787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.355001 (E_RNA) where: Base-Base interactions energy: -314.947 where: short stacking energy: -136.052 Base-Backbone interact. energy: -0.030 local terms energy: -135.377557 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -36.883 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: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -452.617448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.617448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.797662 (E_RNA) where: Base-Base interactions energy: -316.165 where: short stacking energy: -127.292 Base-Backbone interact. energy: 0.021 local terms energy: -136.653518 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -29.663 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: 431 Temperature: 1.150000 Total energy: -420.231147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.231147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.520675 (E_RNA) where: Base-Base interactions energy: -278.416 where: short stacking energy: -116.402 Base-Backbone interact. energy: -0.286 local terms energy: -141.817906 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -428.728021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.728021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.940888 (E_RNA) where: Base-Base interactions energy: -296.824 where: short stacking energy: -133.901 Base-Backbone interact. energy: -0.300 local terms energy: -131.816269 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -395.286283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.286283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.927652 (E_RNA) where: Base-Base interactions energy: -260.095 where: short stacking energy: -104.948 Base-Backbone interact. energy: -0.037 local terms energy: -135.795100 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -399.074024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.074024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.358712 (E_RNA) where: Base-Base interactions energy: -276.299 where: short stacking energy: -113.764 Base-Backbone interact. energy: -0.879 local terms energy: -122.180756 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -378.179041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.179041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.913499 (E_RNA) where: Base-Base interactions energy: -255.532 where: short stacking energy: -100.508 Base-Backbone interact. energy: -0.201 local terms energy: -123.180692 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -510.871602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.871602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.318718 (E_RNA) where: Base-Base interactions energy: -341.932 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.147 local terms energy: -170.239236 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -41.802 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: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -470.551472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.551472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.644197 (E_RNA) where: Base-Base interactions energy: -309.376 where: short stacking energy: -128.103 Base-Backbone interact. energy: -0.008 local terms energy: -161.260748 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -38.489 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: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -469.838927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.838927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.097199 (E_RNA) where: Base-Base interactions energy: -316.950 where: short stacking energy: -139.740 Base-Backbone interact. energy: -0.339 local terms energy: -152.807773 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -475.405565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.405565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.726159 (E_RNA) where: Base-Base interactions energy: -322.363 where: short stacking energy: -145.140 Base-Backbone interact. energy: -1.315 local terms energy: -152.047246 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -439.114278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.114278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.114805 (E_RNA) where: Base-Base interactions energy: -292.562 where: short stacking energy: -129.040 Base-Backbone interact. energy: -0.041 local terms energy: -146.511052 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -35.175 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: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -433.352977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.352977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.491941 (E_RNA) where: Base-Base interactions energy: -294.325 where: short stacking energy: -131.476 Base-Backbone interact. energy: -0.048 local terms energy: -139.118963 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -34.175 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: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -411.973315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.973315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.998479 (E_RNA) where: Base-Base interactions energy: -272.498 where: short stacking energy: -120.460 Base-Backbone interact. energy: -0.215 local terms energy: -139.284840 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -31.266 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: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -422.364481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.364481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.605128 (E_RNA) where: Base-Base interactions energy: -293.506 where: short stacking energy: -132.377 Base-Backbone interact. energy: -0.065 local terms energy: -129.034798 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -400.777305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.777305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.154896 (E_RNA) where: Base-Base interactions energy: -278.186 where: short stacking energy: -119.571 Base-Backbone interact. energy: -0.154 local terms energy: -122.815285 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -35.700 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: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -388.044680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.044680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.318130 (E_RNA) where: Base-Base interactions energy: -268.990 where: short stacking energy: -112.015 Base-Backbone interact. energy: -0.676 local terms energy: -118.652546 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -29.960 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: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -501.550263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.550263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.740726 (E_RNA) where: Base-Base interactions energy: -339.765 where: short stacking energy: -144.455 Base-Backbone interact. energy: -0.365 local terms energy: -161.610466 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -42.642 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: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -467.625731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.625731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.998124 (E_RNA) where: Base-Base interactions energy: -307.691 where: short stacking energy: -143.753 Base-Backbone interact. energy: -0.186 local terms energy: -160.121292 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -38.658 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: 433 Temperature: 1.000000 Total energy: -473.557861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.557861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.238818 (E_RNA) where: Base-Base interactions energy: -316.481 where: short stacking energy: -148.120 Base-Backbone interact. energy: -0.007 local terms energy: -157.750703 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -464.501213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.501213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.799739 (E_RNA) where: Base-Base interactions energy: -319.270 where: short stacking energy: -136.930 Base-Backbone interact. energy: -0.324 local terms energy: -145.205386 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -34.989 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: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -449.857410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.857410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.014385 (E_RNA) where: Base-Base interactions energy: -305.828 where: short stacking energy: -134.195 Base-Backbone interact. energy: -0.103 local terms energy: -144.083440 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -38.758 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: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -438.601607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.601607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.752693 (E_RNA) where: Base-Base interactions energy: -312.476 where: short stacking energy: -143.071 Base-Backbone interact. energy: -0.629 local terms energy: -125.647683 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -35.874 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: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -439.589455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.589455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.062024 (E_RNA) where: Base-Base interactions energy: -308.973 where: short stacking energy: -140.012 Base-Backbone interact. energy: -0.403 local terms energy: -130.685862 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -409.053052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.053052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.227425 (E_RNA) where: Base-Base interactions energy: -290.699 where: short stacking energy: -115.812 Base-Backbone interact. energy: -0.119 local terms energy: -118.409613 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -26.632 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: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -395.094215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.094215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.271197 (E_RNA) where: Base-Base interactions energy: -271.074 where: short stacking energy: -112.509 Base-Backbone interact. energy: -0.089 local terms energy: -124.108396 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -28.564 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: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -389.259434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.259434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.437741 (E_RNA) where: Base-Base interactions energy: -273.106 where: short stacking energy: -107.365 Base-Backbone interact. energy: 2.019 local terms energy: -118.350688 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -24.299 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: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -493.730771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.730771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.743100 (E_RNA) where: Base-Base interactions energy: -337.095 where: short stacking energy: -137.389 Base-Backbone interact. energy: -0.726 local terms energy: -155.921963 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -497.838791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.838791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.971690 (E_RNA) where: Base-Base interactions energy: -334.965 where: short stacking energy: -149.864 Base-Backbone interact. energy: 0.708 local terms energy: -163.714634 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -43.971 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: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -459.883588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.883588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.996746 (E_RNA) where: Base-Base interactions energy: -314.770 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.321 local terms energy: -144.905303 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -454.566779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.566779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.167086 (E_RNA) where: Base-Base interactions energy: -314.604 where: short stacking energy: -148.119 Base-Backbone interact. energy: -0.600 local terms energy: -139.962949 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -448.671293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.671293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.943273 (E_RNA) where: Base-Base interactions energy: -303.653 where: short stacking energy: -126.005 Base-Backbone interact. energy: -0.059 local terms energy: -145.231603 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -36.186 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: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -430.698030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.698030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.088273 (E_RNA) where: Base-Base interactions energy: -290.527 where: short stacking energy: -129.092 Base-Backbone interact. energy: -0.998 local terms energy: -139.564159 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -32.111 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: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -436.263756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.263756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.428045 (E_RNA) where: Base-Base interactions energy: -311.005 where: short stacking energy: -129.699 Base-Backbone interact. energy: 0.596 local terms energy: -126.018912 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -39.276 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: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -405.211009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.211009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.514008 (E_RNA) where: Base-Base interactions energy: -264.084 where: short stacking energy: -105.744 Base-Backbone interact. energy: 0.228 local terms energy: -141.657916 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -390.752950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.752950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.993538 (E_RNA) where: Base-Base interactions energy: -270.741 where: short stacking energy: -104.776 Base-Backbone interact. energy: 2.737 local terms energy: -122.989266 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -30.471 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: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -387.428381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.428381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.052878 (E_RNA) where: Base-Base interactions energy: -268.917 where: short stacking energy: -106.308 Base-Backbone interact. energy: -0.082 local terms energy: -119.053120 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -30.251 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: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -492.078071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.078071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.441836 (E_RNA) where: Base-Base interactions energy: -328.086 where: short stacking energy: -141.299 Base-Backbone interact. energy: -0.314 local terms energy: -164.042176 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -481.270054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.270054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.947071 (E_RNA) where: Base-Base interactions energy: -321.842 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.011 local terms energy: -160.094684 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -42.762 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: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -493.804747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.804747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.842846 (E_RNA) where: Base-Base interactions energy: -346.532 where: short stacking energy: -148.040 Base-Backbone interact. energy: 0.173 local terms energy: -147.484418 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -461.904054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.904054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.566514 (E_RNA) where: Base-Base interactions energy: -304.627 where: short stacking energy: -137.380 Base-Backbone interact. energy: -1.370 local terms energy: -156.569766 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -442.750261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.750261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.632829 (E_RNA) where: Base-Base interactions energy: -298.105 where: short stacking energy: -129.550 Base-Backbone interact. energy: -0.826 local terms energy: -144.702520 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -32.760 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: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -433.139798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.139798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.780619 (E_RNA) where: Base-Base interactions energy: -294.812 where: short stacking energy: -127.547 Base-Backbone interact. energy: -0.847 local terms energy: -138.121400 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -37.090 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: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -422.203316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.203316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.564394 (E_RNA) where: Base-Base interactions energy: -280.980 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.137 local terms energy: -141.446722 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -419.636215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.636215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.776610 (E_RNA) where: Base-Base interactions energy: -280.811 where: short stacking energy: -118.539 Base-Backbone interact. energy: -0.644 local terms energy: -138.321516 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -397.005489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.005489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.137555 (E_RNA) where: Base-Base interactions energy: -283.344 where: short stacking energy: -114.057 Base-Backbone interact. energy: -1.854 local terms energy: -111.939568 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -22.933 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -394.720077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.720077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.892171 (E_RNA) where: Base-Base interactions energy: -283.363 where: short stacking energy: -117.155 Base-Backbone interact. energy: 0.015 local terms energy: -112.544078 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -496.624674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.624674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.968121 (E_RNA) where: Base-Base interactions energy: -331.527 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.675 local terms energy: -164.765601 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -42.714 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: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -492.571651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.571651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.761082 (E_RNA) where: Base-Base interactions energy: -331.826 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.020 local terms energy: -160.914894 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -480.990310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.990310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.185843 (E_RNA) where: Base-Base interactions energy: -315.581 where: short stacking energy: -147.376 Base-Backbone interact. energy: -0.099 local terms energy: -165.505304 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -45.048 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: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -494.332509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.332509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.404075 (E_RNA) where: Base-Base interactions energy: -342.186 where: short stacking energy: -152.869 Base-Backbone interact. energy: -0.253 local terms energy: -151.964918 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -45.524 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: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -431.740346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.740346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.153833 (E_RNA) where: Base-Base interactions energy: -284.650 where: short stacking energy: -129.735 Base-Backbone interact. energy: -0.570 local terms energy: -146.934261 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -416.622216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.622216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.092399 (E_RNA) where: Base-Base interactions energy: -294.736 where: short stacking energy: -125.579 Base-Backbone interact. energy: 0.514 local terms energy: -122.869721 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -31.610 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: 436 Temperature: 1.200000 Total energy: -433.363435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.363435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.516018 (E_RNA) where: Base-Base interactions energy: -290.998 where: short stacking energy: -122.750 Base-Backbone interact. energy: -0.647 local terms energy: -141.871018 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -38.746 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: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -425.557918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.557918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.699341 (E_RNA) where: Base-Base interactions energy: -288.559 where: short stacking energy: -116.551 Base-Backbone interact. energy: -0.817 local terms energy: -136.323400 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -32.173 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: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -391.059197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.059197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.321381 (E_RNA) where: Base-Base interactions energy: -266.459 where: short stacking energy: -112.988 Base-Backbone interact. energy: -0.301 local terms energy: -124.560571 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -386.816634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.816634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.061408 (E_RNA) where: Base-Base interactions energy: -271.326 where: short stacking energy: -114.386 Base-Backbone interact. energy: -0.312 local terms energy: -115.424249 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -27.065 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: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -495.208111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.208111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.259324 (E_RNA) where: Base-Base interactions energy: -331.729 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.015 local terms energy: -163.515822 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -505.504873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.504873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.865495 (E_RNA) where: Base-Base interactions energy: -344.688 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.157 local terms energy: -161.021073 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -41.389 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: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -462.274629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.274629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.426506 (E_RNA) where: Base-Base interactions energy: -312.788 where: short stacking energy: -140.344 Base-Backbone interact. energy: -0.068 local terms energy: -149.570614 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -41.122 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: 437 Temperature: 1.050000 Total energy: -470.423321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.423321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.786793 (E_RNA) where: Base-Base interactions energy: -332.200 where: short stacking energy: -151.137 Base-Backbone interact. energy: 0.615 local terms energy: -139.201903 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -41.305 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: 437 Temperature: 1.100000 Total energy: -436.009441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.009441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.625945 (E_RNA) where: Base-Base interactions energy: -295.794 where: short stacking energy: -124.341 Base-Backbone interact. energy: -1.124 local terms energy: -139.708454 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -427.398246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.398246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.657191 (E_RNA) where: Base-Base interactions energy: -295.662 where: short stacking energy: -123.676 Base-Backbone interact. energy: -0.222 local terms energy: -131.773588 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -31.131 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: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -427.831573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.831573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.407333 (E_RNA) where: Base-Base interactions energy: -286.539 where: short stacking energy: -122.094 Base-Backbone interact. energy: -0.338 local terms energy: -141.530515 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -35.855 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: 437 Temperature: 1.250000 Total energy: -397.444165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.444165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.817906 (E_RNA) where: Base-Base interactions energy: -274.244 where: short stacking energy: -115.213 Base-Backbone interact. energy: -0.289 local terms energy: -123.285701 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -30.625 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: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -414.429288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.429288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.827332 (E_RNA) where: Base-Base interactions energy: -280.011 where: short stacking energy: -128.249 Base-Backbone interact. energy: -0.548 local terms energy: -134.268575 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -35.235 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: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -390.493639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.493639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.683399 (E_RNA) where: Base-Base interactions energy: -280.565 where: short stacking energy: -115.392 Base-Backbone interact. energy: -0.222 local terms energy: -109.896504 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -34.981 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: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -519.091657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.091657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.238319 (E_RNA) where: Base-Base interactions energy: -359.429 where: short stacking energy: -148.340 Base-Backbone interact. energy: -2.327 local terms energy: -157.481936 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -495.884655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.884655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.238711 (E_RNA) where: Base-Base interactions energy: -327.594 where: short stacking energy: -157.296 Base-Backbone interact. energy: -0.885 local terms energy: -167.758764 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -46.848 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: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -473.369791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.369791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.827505 (E_RNA) where: Base-Base interactions energy: -319.494 where: short stacking energy: -136.803 Base-Backbone interact. energy: -0.273 local terms energy: -154.060137 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -442.054995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.054995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.340539 (E_RNA) where: Base-Base interactions energy: -295.992 where: short stacking energy: -128.249 Base-Backbone interact. energy: -0.734 local terms energy: -145.614274 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -458.788692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.788692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.298764 (E_RNA) where: Base-Base interactions energy: -310.373 where: short stacking energy: -128.998 Base-Backbone interact. energy: -0.442 local terms energy: -148.483836 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -439.259398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.259398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.482208 (E_RNA) where: Base-Base interactions energy: -297.339 where: short stacking energy: -124.867 Base-Backbone interact. energy: 0.449 local terms energy: -142.592952 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -433.682229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.682229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.913253 (E_RNA) where: Base-Base interactions energy: -305.534 where: short stacking energy: -136.439 Base-Backbone interact. energy: -0.185 local terms energy: -128.194590 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -413.162579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.162579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.392384 (E_RNA) where: Base-Base interactions energy: -276.812 where: short stacking energy: -112.486 Base-Backbone interact. energy: -0.329 local terms energy: -136.251128 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -375.066041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.066041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.278896 (E_RNA) where: Base-Base interactions energy: -257.517 where: short stacking energy: -102.746 Base-Backbone interact. energy: -0.885 local terms energy: -117.876972 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -24.486 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: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -400.436404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.436404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.130340 (E_RNA) where: Base-Base interactions energy: -275.871 where: short stacking energy: -119.633 Base-Backbone interact. energy: -0.291 local terms energy: -124.967842 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -27.452 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: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -513.018756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.018756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.403374 (E_RNA) where: Base-Base interactions energy: -346.403 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.310 local terms energy: -166.690828 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -481.784494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.784494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.014123 (E_RNA) where: Base-Base interactions energy: -316.819 where: short stacking energy: -145.645 Base-Backbone interact. energy: -0.148 local terms energy: -165.047361 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -46.309 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: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -484.526937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.526937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.576052 (E_RNA) where: Base-Base interactions energy: -349.293 where: short stacking energy: -157.443 Base-Backbone interact. energy: 1.651 local terms energy: -136.933721 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -40.790 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: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -462.639578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.639578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.099272 (E_RNA) where: Base-Base interactions energy: -304.337 where: short stacking energy: -136.331 Base-Backbone interact. energy: -0.067 local terms energy: -158.695445 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -440.067471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.067471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.189520 (E_RNA) where: Base-Base interactions energy: -306.417 where: short stacking energy: -126.960 Base-Backbone interact. energy: -0.013 local terms energy: -133.760250 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -35.415 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: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -443.265910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.265910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.642961 (E_RNA) where: Base-Base interactions energy: -304.016 where: short stacking energy: -137.208 Base-Backbone interact. energy: -0.102 local terms energy: -139.524534 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -424.702001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.702001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.098269 (E_RNA) where: Base-Base interactions energy: -288.608 where: short stacking energy: -131.979 Base-Backbone interact. energy: -1.022 local terms energy: -135.469004 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -32.836 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -410.746363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.746363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.023645 (E_RNA) where: Base-Base interactions energy: -293.623 where: short stacking energy: -128.271 Base-Backbone interact. energy: -0.507 local terms energy: -116.894345 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -30.585 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: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -385.325817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.325817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.482223 (E_RNA) where: Base-Base interactions energy: -261.899 where: short stacking energy: -121.922 Base-Backbone interact. energy: 0.166 local terms energy: -124.749918 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -397.344829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.344829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.952861 (E_RNA) where: Base-Base interactions energy: -276.391 where: short stacking energy: -123.239 Base-Backbone interact. energy: -0.069 local terms energy: -121.493413 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -488.174724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.174724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.331878 (E_RNA) where: Base-Base interactions energy: -321.451 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.693 local terms energy: -166.187815 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -505.456191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.456191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.720122 (E_RNA) where: Base-Base interactions energy: -350.716 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.054 local terms energy: -154.950266 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -475.918897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.918897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.097691 (E_RNA) where: Base-Base interactions energy: -327.279 where: short stacking energy: -148.849 Base-Backbone interact. energy: 0.338 local terms energy: -149.157214 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -38.583 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: 440 Temperature: 1.050000 Total energy: -466.230187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.230187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.393958 (E_RNA) where: Base-Base interactions energy: -315.546 where: short stacking energy: -140.400 Base-Backbone interact. energy: -0.773 local terms energy: -150.074895 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -35.545 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: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -440.185119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.185119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.947617 (E_RNA) where: Base-Base interactions energy: -301.941 where: short stacking energy: -139.951 Base-Backbone interact. energy: -0.011 local terms energy: -138.995351 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -36.334 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: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -454.081189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.081189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.284460 (E_RNA) where: Base-Base interactions energy: -305.521 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.064 local terms energy: -148.698797 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -436.379228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.379228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.858397 (E_RNA) where: Base-Base interactions energy: -291.178 where: short stacking energy: -125.722 Base-Backbone interact. energy: -0.453 local terms energy: -145.227731 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -407.988058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.988058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.349082 (E_RNA) where: Base-Base interactions energy: -272.138 where: short stacking energy: -120.367 Base-Backbone interact. energy: -0.836 local terms energy: -135.375602 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -31.434 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: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -403.346732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.346732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.537145 (E_RNA) where: Base-Base interactions energy: -280.570 where: short stacking energy: -116.137 Base-Backbone interact. energy: -0.296 local terms energy: -122.671580 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -27.908 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: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -376.168873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.168873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.913464 (E_RNA) where: Base-Base interactions energy: -256.948 where: short stacking energy: -109.861 Base-Backbone interact. energy: 0.068 local terms energy: -120.033149 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -486.226511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.226511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.424691 (E_RNA) where: Base-Base interactions energy: -328.906 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.771 local terms energy: -156.747307 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -47.249 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: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -499.341614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.341614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.448569 (E_RNA) where: Base-Base interactions energy: -350.360 where: short stacking energy: -147.532 Base-Backbone interact. energy: -0.670 local terms energy: -148.417890 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -36.787 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: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -469.907330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.907330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.517694 (E_RNA) where: Base-Base interactions energy: -310.827 where: short stacking energy: -142.551 Base-Backbone interact. energy: -0.178 local terms energy: -159.513242 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -457.602220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.602220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.872274 (E_RNA) where: Base-Base interactions energy: -301.372 where: short stacking energy: -135.093 Base-Backbone interact. energy: -1.573 local terms energy: -154.926397 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -437.841628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.841628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.184896 (E_RNA) where: Base-Base interactions energy: -296.994 where: short stacking energy: -126.254 Base-Backbone interact. energy: -0.034 local terms energy: -141.157228 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -432.693686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.693686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.801140 (E_RNA) where: Base-Base interactions energy: -297.762 where: short stacking energy: -125.076 Base-Backbone interact. energy: -0.476 local terms energy: -134.563499 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -33.794 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: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -423.441367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.441367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.039007 (E_RNA) where: Base-Base interactions energy: -282.088 where: short stacking energy: -133.574 Base-Backbone interact. energy: -0.830 local terms energy: -141.121776 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -411.791946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.791946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.169934 (E_RNA) where: Base-Base interactions energy: -280.383 where: short stacking energy: -127.377 Base-Backbone interact. energy: -0.331 local terms energy: -131.455404 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -34.716 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: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -394.700898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.700898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.154895 (E_RNA) where: Base-Base interactions energy: -280.602 where: short stacking energy: -118.746 Base-Backbone interact. energy: 0.329 local terms energy: -114.882701 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -388.796810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.796810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.066925 (E_RNA) where: Base-Base interactions energy: -272.346 where: short stacking energy: -119.714 Base-Backbone interact. energy: -0.032 local terms energy: -116.688740 where: bonds (distance) C4'-P energy: -7.291 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -34.710 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: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -487.978027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.978027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.074186 (E_RNA) where: Base-Base interactions energy: -319.592 where: short stacking energy: -135.366 Base-Backbone interact. energy: 0.184 local terms energy: -168.665726 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -42.421 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: 442 Temperature: 0.950000 Total energy: -479.738971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.738971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.837659 (E_RNA) where: Base-Base interactions energy: -327.759 where: short stacking energy: -139.262 Base-Backbone interact. energy: -1.776 local terms energy: -150.302177 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -37.977 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: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -482.893499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.893499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.317947 (E_RNA) where: Base-Base interactions energy: -319.976 where: short stacking energy: -146.882 Base-Backbone interact. energy: -0.070 local terms energy: -163.271589 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -452.338928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.338928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.821385 (E_RNA) where: Base-Base interactions energy: -299.397 where: short stacking energy: -135.058 Base-Backbone interact. energy: -0.803 local terms energy: -152.621452 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -449.315225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.315225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.412380 (E_RNA) where: Base-Base interactions energy: -300.760 where: short stacking energy: -128.677 Base-Backbone interact. energy: -0.202 local terms energy: -148.450607 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -30.788 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -431.583093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.583093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.788273 (E_RNA) where: Base-Base interactions energy: -295.360 where: short stacking energy: -129.670 Base-Backbone interact. energy: -0.005 local terms energy: -136.423240 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -35.547 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: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -425.270067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.270067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.353334 (E_RNA) where: Base-Base interactions energy: -299.560 where: short stacking energy: -132.349 Base-Backbone interact. energy: -0.545 local terms energy: -125.248316 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -397.373367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.373367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.839290 (E_RNA) where: Base-Base interactions energy: -267.754 where: short stacking energy: -113.339 Base-Backbone interact. energy: -0.101 local terms energy: -130.983398 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -390.394404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.394404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.733693 (E_RNA) where: Base-Base interactions energy: -276.137 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.317 local terms energy: -114.279524 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -31.740 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: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -384.597961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.597961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.109560 (E_RNA) where: Base-Base interactions energy: -276.328 where: short stacking energy: -116.810 Base-Backbone interact. energy: -0.343 local terms energy: -108.437714 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -27.762 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: 1, replica: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -497.261747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.261747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.312226 (E_RNA) where: Base-Base interactions energy: -333.141 where: short stacking energy: -151.633 Base-Backbone interact. energy: -0.736 local terms energy: -163.434723 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -44.331 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: 443 Temperature: 0.950000 Total energy: -485.010468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.010468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.422209 (E_RNA) where: Base-Base interactions energy: -329.467 where: short stacking energy: -139.095 Base-Backbone interact. energy: 0.228 local terms energy: -156.182676 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -471.548213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.548213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.632012 (E_RNA) where: Base-Base interactions energy: -320.903 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.059 local terms energy: -150.670410 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -47.037 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: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -442.374659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.374659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.884628 (E_RNA) where: Base-Base interactions energy: -300.960 where: short stacking energy: -135.614 Base-Backbone interact. energy: -0.441 local terms energy: -141.484051 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -36.499 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: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -445.240673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.240673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.752720 (E_RNA) where: Base-Base interactions energy: -301.088 where: short stacking energy: -137.633 Base-Backbone interact. energy: 0.667 local terms energy: -145.331835 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -35.172 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -36.697 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: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -427.623222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.623222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.713270 (E_RNA) where: Base-Base interactions energy: -287.737 where: short stacking energy: -130.820 Base-Backbone interact. energy: 1.249 local terms energy: -141.225128 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -37.210 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: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -405.479933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.479933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.599429 (E_RNA) where: Base-Base interactions energy: -279.049 where: short stacking energy: -112.411 Base-Backbone interact. energy: 2.992 local terms energy: -129.542001 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -32.571 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: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -402.675804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.675804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.950445 (E_RNA) where: Base-Base interactions energy: -278.201 where: short stacking energy: -120.165 Base-Backbone interact. energy: -0.937 local terms energy: -123.812599 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -400.727398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.727398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.971452 (E_RNA) where: Base-Base interactions energy: -280.869 where: short stacking energy: -121.661 Base-Backbone interact. energy: 3.381 local terms energy: -123.483211 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -29.425 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: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -404.400710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.400710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.898213 (E_RNA) where: Base-Base interactions energy: -281.395 where: short stacking energy: -118.585 Base-Backbone interact. energy: -0.266 local terms energy: -123.237348 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -32.979 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: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -505.632046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.632046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.632046 (E_RNA) where: Base-Base interactions energy: -335.523 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.174 local terms energy: -169.934992 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -47.694 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: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -499.985169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.985169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.279592 (E_RNA) where: Base-Base interactions energy: -341.738 where: short stacking energy: -149.510 Base-Backbone interact. energy: 0.241 local terms energy: -158.782239 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -460.959650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.959650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.079104 (E_RNA) where: Base-Base interactions energy: -313.197 where: short stacking energy: -137.675 Base-Backbone interact. energy: -0.361 local terms energy: -147.521230 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -459.556482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.556482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.819094 (E_RNA) where: Base-Base interactions energy: -308.593 where: short stacking energy: -133.953 Base-Backbone interact. energy: 0.538 local terms energy: -151.764054 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -41.076 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: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -445.798146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.798146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.849346 (E_RNA) where: Base-Base interactions energy: -299.886 where: short stacking energy: -130.791 Base-Backbone interact. energy: -0.342 local terms energy: -145.621319 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -415.611815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.611815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.002283 (E_RNA) where: Base-Base interactions energy: -283.176 where: short stacking energy: -122.333 Base-Backbone interact. energy: -0.188 local terms energy: -132.638785 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -32.608 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: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -425.970542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.970542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.313610 (E_RNA) where: Base-Base interactions energy: -278.921 where: short stacking energy: -124.638 Base-Backbone interact. energy: 0.178 local terms energy: -147.570921 where: bonds (distance) C4'-P energy: -29.818 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -36.362 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: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -394.107535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.107535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.367432 (E_RNA) where: Base-Base interactions energy: -262.703 where: short stacking energy: -101.836 Base-Backbone interact. energy: -0.627 local terms energy: -131.037492 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -28.929 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: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -400.889643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.889643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.382563 (E_RNA) where: Base-Base interactions energy: -272.007 where: short stacking energy: -110.414 Base-Backbone interact. energy: -0.393 local terms energy: -128.982529 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -386.720628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.720628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.980731 (E_RNA) where: Base-Base interactions energy: -261.719 where: short stacking energy: -113.024 Base-Backbone interact. energy: -0.318 local terms energy: -124.943633 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -32.282 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: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -495.251735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.251735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.735785 (E_RNA) where: Base-Base interactions energy: -331.410 where: short stacking energy: -148.454 Base-Backbone interact. energy: -0.296 local terms energy: -164.029845 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -42.202 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: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -507.799445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.799445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.052883 (E_RNA) where: Base-Base interactions energy: -354.007 where: short stacking energy: -147.481 Base-Backbone interact. energy: -2.069 local terms energy: -151.976415 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -462.184890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.184890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.322968 (E_RNA) where: Base-Base interactions energy: -317.232 where: short stacking energy: -134.481 Base-Backbone interact. energy: -0.336 local terms energy: -144.755607 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -437.192061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.192061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.521483 (E_RNA) where: Base-Base interactions energy: -293.252 where: short stacking energy: -124.841 Base-Backbone interact. energy: -0.118 local terms energy: -144.151275 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -447.984408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.984408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.279508 (E_RNA) where: Base-Base interactions energy: -303.735 where: short stacking energy: -131.090 Base-Backbone interact. energy: -0.115 local terms energy: -144.429487 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -37.487 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: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -444.198044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.198044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.432574 (E_RNA) where: Base-Base interactions energy: -299.423 where: short stacking energy: -128.139 Base-Backbone interact. energy: 0.530 local terms energy: -145.539050 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -430.189969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.189969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.464297 (E_RNA) where: Base-Base interactions energy: -310.463 where: short stacking energy: -138.663 Base-Backbone interact. energy: -0.055 local terms energy: -119.946065 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -35.683 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: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -422.166738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.166738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.712999 (E_RNA) where: Base-Base interactions energy: -285.151 where: short stacking energy: -128.614 Base-Backbone interact. energy: -0.363 local terms energy: -137.199206 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -37.833 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: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -386.174675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.174675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.431432 (E_RNA) where: Base-Base interactions energy: -270.530 where: short stacking energy: -112.845 Base-Backbone interact. energy: -0.482 local terms energy: -116.419343 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -28.798 Dist. restrs. and SS energy: 1.257 (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: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -399.787422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.787422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.290878 (E_RNA) where: Base-Base interactions energy: -279.563 where: short stacking energy: -124.383 Base-Backbone interact. energy: 0.259 local terms energy: -120.987787 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -33.106 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: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -491.593829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.593829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.011971 (E_RNA) where: Base-Base interactions energy: -333.745 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.001 local terms energy: -158.266230 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -513.493024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.493024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.807403 (E_RNA) where: Base-Base interactions energy: -353.591 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.799 local terms energy: -159.417771 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -466.689364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.689364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.858245 (E_RNA) where: Base-Base interactions energy: -324.026 where: short stacking energy: -139.981 Base-Backbone interact. energy: -0.072 local terms energy: -142.760434 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -41.476 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: 446 Temperature: 1.050000 Total energy: -451.646622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.646622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.709763 (E_RNA) where: Base-Base interactions energy: -301.934 where: short stacking energy: -135.490 Base-Backbone interact. energy: 0.288 local terms energy: -150.063357 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -38.131 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: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -447.493571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.493571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.721564 (E_RNA) where: Base-Base interactions energy: -300.298 where: short stacking energy: -135.320 Base-Backbone interact. energy: -0.007 local terms energy: -147.416678 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -36.636 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: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -443.522634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.522634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.684244 (E_RNA) where: Base-Base interactions energy: -305.546 where: short stacking energy: -136.956 Base-Backbone interact. energy: -0.231 local terms energy: -137.906986 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -31.947 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -405.190606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.190606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.843992 (E_RNA) where: Base-Base interactions energy: -267.713 where: short stacking energy: -116.556 Base-Backbone interact. energy: -0.058 local terms energy: -138.073002 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -413.980993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.980993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.586983 (E_RNA) where: Base-Base interactions energy: -278.193 where: short stacking energy: -130.573 Base-Backbone interact. energy: -0.676 local terms energy: -135.718385 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -397.176335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.176335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.557624 (E_RNA) where: Base-Base interactions energy: -273.679 where: short stacking energy: -111.927 Base-Backbone interact. energy: 0.158 local terms energy: -124.036721 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -409.611880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.611880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.296108 (E_RNA) where: Base-Base interactions energy: -282.859 where: short stacking energy: -124.257 Base-Backbone interact. energy: -1.007 local terms energy: -126.430659 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -484.108861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.108861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.116127 (E_RNA) where: Base-Base interactions energy: -324.298 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.109 local terms energy: -159.708923 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -43.400 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: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -505.521534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.521534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.100507 (E_RNA) where: Base-Base interactions energy: -344.997 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.063 local terms energy: -161.040497 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -474.548515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.548515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.638164 (E_RNA) where: Base-Base interactions energy: -323.493 where: short stacking energy: -146.039 Base-Backbone interact. energy: -0.001 local terms energy: -151.143682 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -459.435131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.435131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.023495 (E_RNA) where: Base-Base interactions energy: -315.877 where: short stacking energy: -150.468 Base-Backbone interact. energy: 1.528 local terms energy: -145.673905 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -39.952 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: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -439.312731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.312731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.490805 (E_RNA) where: Base-Base interactions energy: -285.582 where: short stacking energy: -121.509 Base-Backbone interact. energy: -0.379 local terms energy: -153.530052 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -438.310408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.310408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.984561 (E_RNA) where: Base-Base interactions energy: -293.809 where: short stacking energy: -133.651 Base-Backbone interact. energy: -0.136 local terms energy: -145.040245 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -423.981100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.981100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.357091 (E_RNA) where: Base-Base interactions energy: -300.837 where: short stacking energy: -128.759 Base-Backbone interact. energy: 0.051 local terms energy: -123.570825 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -32.885 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: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -410.850519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.850519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.112099 (E_RNA) where: Base-Base interactions energy: -286.299 where: short stacking energy: -115.371 Base-Backbone interact. energy: -0.333 local terms energy: -124.480104 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -405.628832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.628832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.030889 (E_RNA) where: Base-Base interactions energy: -277.812 where: short stacking energy: -120.812 Base-Backbone interact. energy: 0.866 local terms energy: -129.084919 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -400.906771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.906771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.304626 (E_RNA) where: Base-Base interactions energy: -275.312 where: short stacking energy: -122.624 Base-Backbone interact. energy: -0.657 local terms energy: -126.335884 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -518.973063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.973063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.297415 (E_RNA) where: Base-Base interactions energy: -357.865 where: short stacking energy: -156.182 Base-Backbone interact. energy: 0.450 local terms energy: -161.882762 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -46.550 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: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -482.387219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.387219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.618496 (E_RNA) where: Base-Base interactions energy: -327.869 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.429 local terms energy: -154.319788 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -37.201 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -45.458 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: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -495.002925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.002925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.185301 (E_RNA) where: Base-Base interactions energy: -345.942 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.012 local terms energy: -149.232058 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -43.474 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: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -446.148603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.148603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.733841 (E_RNA) where: Base-Base interactions energy: -296.722 where: short stacking energy: -131.552 Base-Backbone interact. energy: -0.184 local terms energy: -149.827642 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -459.623058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.623058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.732118 (E_RNA) where: Base-Base interactions energy: -311.603 where: short stacking energy: -137.683 Base-Backbone interact. energy: -0.192 local terms energy: -147.936525 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -424.651416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.651416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.108772 (E_RNA) where: Base-Base interactions energy: -287.097 where: short stacking energy: -120.063 Base-Backbone interact. energy: -0.552 local terms energy: -137.459837 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -413.257809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.257809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.578191 (E_RNA) where: Base-Base interactions energy: -284.578 where: short stacking energy: -105.346 Base-Backbone interact. energy: -0.186 local terms energy: -128.814417 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -35.424 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: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -429.298551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.298551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.553512 (E_RNA) where: Base-Base interactions energy: -275.955 where: short stacking energy: -125.333 Base-Backbone interact. energy: -0.165 local terms energy: -153.432926 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -35.855 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: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -402.916290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.916290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.280348 (E_RNA) where: Base-Base interactions energy: -280.313 where: short stacking energy: -120.470 Base-Backbone interact. energy: -0.772 local terms energy: -122.195823 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -388.714741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.714741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.945541 (E_RNA) where: Base-Base interactions energy: -264.118 where: short stacking energy: -112.778 Base-Backbone interact. energy: 0.380 local terms energy: -125.207043 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -31.379 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: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -512.115685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.115685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.192874 (E_RNA) where: Base-Base interactions energy: -352.597 where: short stacking energy: -153.826 Base-Backbone interact. energy: -0.519 local terms energy: -159.076523 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -46.138 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: 449 Temperature: 0.950000 Total energy: -502.259101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.259101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.544786 (E_RNA) where: Base-Base interactions energy: -343.479 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.436 local terms energy: -158.629731 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -40.426 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: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -486.166748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.166748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.694737 (E_RNA) where: Base-Base interactions energy: -325.458 where: short stacking energy: -147.367 Base-Backbone interact. energy: -0.083 local terms energy: -161.154176 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -45.620 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: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -457.975718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.975718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.073605 (E_RNA) where: Base-Base interactions energy: -316.005 where: short stacking energy: -131.995 Base-Backbone interact. energy: -0.654 local terms energy: -141.413708 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -33.954 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: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -441.753307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.753307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.202309 (E_RNA) where: Base-Base interactions energy: -295.260 where: short stacking energy: -129.047 Base-Backbone interact. energy: 0.133 local terms energy: -147.075849 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -430.054393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.054393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.256587 (E_RNA) where: Base-Base interactions energy: -291.964 where: short stacking energy: -129.053 Base-Backbone interact. energy: -0.472 local terms energy: -137.821235 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -420.372508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.372508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.935326 (E_RNA) where: Base-Base interactions energy: -280.565 where: short stacking energy: -124.152 Base-Backbone interact. energy: -0.296 local terms energy: -140.073942 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -398.676230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.676230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.957013 (E_RNA) where: Base-Base interactions energy: -271.571 where: short stacking energy: -109.046 Base-Backbone interact. energy: -0.564 local terms energy: -126.822434 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -26.024 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: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -397.078751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.078751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.257952 (E_RNA) where: Base-Base interactions energy: -279.444 where: short stacking energy: -107.782 Base-Backbone interact. energy: -1.016 local terms energy: -116.797952 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -21.431 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: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -393.099788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.099788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.651702 (E_RNA) where: Base-Base interactions energy: -266.511 where: short stacking energy: -105.067 Base-Backbone interact. energy: -0.737 local terms energy: -126.403666 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -28.294 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: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -518.200787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.200787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.831342 (E_RNA) where: Base-Base interactions energy: -350.011 where: short stacking energy: -156.425 Base-Backbone interact. energy: 0.229 local terms energy: -169.049456 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -492.323744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.323744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.602331 (E_RNA) where: Base-Base interactions energy: -333.698 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.068 local terms energy: -158.835951 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -484.623314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.623314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.966581 (E_RNA) where: Base-Base interactions energy: -318.181 where: short stacking energy: -144.155 Base-Backbone interact. energy: -0.020 local terms energy: -166.765583 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -453.985836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.985836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.105479 (E_RNA) where: Base-Base interactions energy: -299.143 where: short stacking energy: -132.839 Base-Backbone interact. energy: -0.749 local terms energy: -154.213165 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -40.129 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: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -462.627386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.627386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.963329 (E_RNA) where: Base-Base interactions energy: -302.447 where: short stacking energy: -130.024 Base-Backbone interact. energy: -0.686 local terms energy: -159.829777 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -44.234 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: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -428.935260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.935260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.487594 (E_RNA) where: Base-Base interactions energy: -297.367 where: short stacking energy: -128.366 Base-Backbone interact. energy: 2.942 local terms energy: -135.062875 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -420.905894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.905894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.306504 (E_RNA) where: Base-Base interactions energy: -284.485 where: short stacking energy: -116.214 Base-Backbone interact. energy: -0.597 local terms energy: -136.224296 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -29.403 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: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -420.025457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.025457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.248413 (E_RNA) where: Base-Base interactions energy: -281.377 where: short stacking energy: -123.520 Base-Backbone interact. energy: 0.174 local terms energy: -139.046194 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -36.235 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: 450 Temperature: 1.300000 Total energy: -407.350983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.350983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.084065 (E_RNA) where: Base-Base interactions energy: -270.352 where: short stacking energy: -108.239 Base-Backbone interact. energy: -0.318 local terms energy: -137.414175 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -401.428826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.428826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.720819 (E_RNA) where: Base-Base interactions energy: -266.188 where: short stacking energy: -110.959 Base-Backbone interact. energy: -0.114 local terms energy: -135.419344 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -33.519 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: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -510.335903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.335903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.420881 (E_RNA) where: Base-Base interactions energy: -349.896 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.116 local terms energy: -160.409349 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -43.410 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: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -494.378453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.378453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.570249 (E_RNA) where: Base-Base interactions energy: -342.098 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.478 local terms energy: -151.994700 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -477.839835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.839835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.134194 (E_RNA) where: Base-Base interactions energy: -320.344 where: short stacking energy: -150.619 Base-Backbone interact. energy: 0.931 local terms energy: -158.721927 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -40.864 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: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -474.311407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.311407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.534333 (E_RNA) where: Base-Base interactions energy: -315.639 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.256 local terms energy: -158.639177 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -447.493411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.493411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.990062 (E_RNA) where: Base-Base interactions energy: -303.177 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.201 local terms energy: -144.612477 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -37.900 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: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -427.505742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.505742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.940038 (E_RNA) where: Base-Base interactions energy: -292.942 where: short stacking energy: -123.809 Base-Backbone interact. energy: -0.273 local terms energy: -134.724657 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -427.936019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.936019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.558356 (E_RNA) where: Base-Base interactions energy: -290.328 where: short stacking energy: -123.194 Base-Backbone interact. energy: -0.232 local terms energy: -137.997791 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -422.138430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.138430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.383141 (E_RNA) where: Base-Base interactions energy: -290.815 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.812 local terms energy: -130.756610 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -36.594 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: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -413.512701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.512701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.930929 (E_RNA) where: Base-Base interactions energy: -276.429 where: short stacking energy: -118.867 Base-Backbone interact. energy: -0.314 local terms energy: -137.187943 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -35.558 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: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -393.206239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.206239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.717450 (E_RNA) where: Base-Base interactions energy: -254.155 where: short stacking energy: -110.842 Base-Backbone interact. energy: -0.834 local terms energy: -138.728489 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -30.905 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: 452 Temperature: 0.900000 Total energy: -498.634604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.634604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.767732 (E_RNA) where: Base-Base interactions energy: -347.474 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.038 local terms energy: -151.255754 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -44.036 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: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -495.315009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.315009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.489239 (E_RNA) where: Base-Base interactions energy: -338.969 where: short stacking energy: -148.145 Base-Backbone interact. energy: -0.011 local terms energy: -156.508717 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -462.620270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.620270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.821574 (E_RNA) where: Base-Base interactions energy: -303.553 where: short stacking energy: -136.460 Base-Backbone interact. energy: -0.064 local terms energy: -159.204981 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -40.966 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: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -451.474135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.474135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.822932 (E_RNA) where: Base-Base interactions energy: -313.123 where: short stacking energy: -131.562 Base-Backbone interact. energy: -0.146 local terms energy: -138.554130 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -41.330 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: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -454.811404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.811404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.962919 (E_RNA) where: Base-Base interactions energy: -309.120 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.028 local terms energy: -145.814355 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -422.304997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.304997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.459046 (E_RNA) where: Base-Base interactions energy: -295.051 where: short stacking energy: -124.034 Base-Backbone interact. energy: 0.329 local terms energy: -127.737360 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -431.522018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.522018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.805477 (E_RNA) where: Base-Base interactions energy: -286.203 where: short stacking energy: -118.284 Base-Backbone interact. energy: 0.259 local terms energy: -145.861949 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -415.174953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.174953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.698039 (E_RNA) where: Base-Base interactions energy: -281.153 where: short stacking energy: -130.068 Base-Backbone interact. energy: -0.256 local terms energy: -134.288772 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -35.274 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: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -387.920404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.920404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.433133 (E_RNA) where: Base-Base interactions energy: -268.027 where: short stacking energy: -102.388 Base-Backbone interact. energy: -0.814 local terms energy: -119.591988 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -387.771922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.771922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.234221 (E_RNA) where: Base-Base interactions energy: -276.038 where: short stacking energy: -120.540 Base-Backbone interact. energy: -0.323 local terms energy: -111.872963 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -29.796 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: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -516.729050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.729050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.766747 (E_RNA) where: Base-Base interactions energy: -356.757 where: short stacking energy: -157.437 Base-Backbone interact. energy: -0.008 local terms energy: -160.002120 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -44.809 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: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -471.927647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.927647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.173381 (E_RNA) where: Base-Base interactions energy: -321.906 where: short stacking energy: -147.011 Base-Backbone interact. energy: -0.076 local terms energy: -150.191761 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -470.088616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.088616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.370525 (E_RNA) where: Base-Base interactions energy: -323.492 where: short stacking energy: -147.033 Base-Backbone interact. energy: -1.523 local terms energy: -145.355064 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -459.059131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.059131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.121732 (E_RNA) where: Base-Base interactions energy: -315.644 where: short stacking energy: -130.699 Base-Backbone interact. energy: -0.100 local terms energy: -143.377342 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -43.138 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: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -441.309008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.309008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.789342 (E_RNA) where: Base-Base interactions energy: -303.922 where: short stacking energy: -128.538 Base-Backbone interact. energy: -0.121 local terms energy: -137.745923 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -436.343234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.343234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.439930 (E_RNA) where: Base-Base interactions energy: -300.067 where: short stacking energy: -132.259 Base-Backbone interact. energy: 2.637 local terms energy: -139.010144 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -36.806 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: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -458.002664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.002664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.245510 (E_RNA) where: Base-Base interactions energy: -310.500 where: short stacking energy: -134.077 Base-Backbone interact. energy: -0.003 local terms energy: -147.742003 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -396.953996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.953996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.450179 (E_RNA) where: Base-Base interactions energy: -264.124 where: short stacking energy: -111.691 Base-Backbone interact. energy: -0.202 local terms energy: -133.124666 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -387.863358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.863358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.643960 (E_RNA) where: Base-Base interactions energy: -269.316 where: short stacking energy: -116.001 Base-Backbone interact. energy: 0.450 local terms energy: -119.778304 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -29.867 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: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -396.015221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.015221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.203568 (E_RNA) where: Base-Base interactions energy: -274.037 where: short stacking energy: -117.615 Base-Backbone interact. energy: 0.088 local terms energy: -122.254936 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -31.909 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: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -511.904487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.904487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.237802 (E_RNA) where: Base-Base interactions energy: -350.378 where: short stacking energy: -156.279 Base-Backbone interact. energy: -0.551 local terms energy: -161.309384 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -482.819639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.819639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.505558 (E_RNA) where: Base-Base interactions energy: -323.324 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.053 local terms energy: -160.128962 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -46.635 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: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -471.674605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.674605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.086130 (E_RNA) where: Base-Base interactions energy: -317.754 where: short stacking energy: -149.893 Base-Backbone interact. energy: -0.094 local terms energy: -154.238164 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -45.713 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: 454 Temperature: 1.050000 Total energy: -434.979516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.979516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.496133 (E_RNA) where: Base-Base interactions energy: -300.395 where: short stacking energy: -126.356 Base-Backbone interact. energy: -0.129 local terms energy: -134.971956 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -444.753037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.753037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.335823 (E_RNA) where: Base-Base interactions energy: -305.341 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.070 local terms energy: -139.924583 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -446.779160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.779160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.892021 (E_RNA) where: Base-Base interactions energy: -304.726 where: short stacking energy: -134.722 Base-Backbone interact. energy: -0.408 local terms energy: -141.758278 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -37.773 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: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -437.124053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.124053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.432954 (E_RNA) where: Base-Base interactions energy: -287.180 where: short stacking energy: -131.224 Base-Backbone interact. energy: -0.224 local terms energy: -150.028974 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -417.435198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.435198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.386264 (E_RNA) where: Base-Base interactions energy: -280.048 where: short stacking energy: -128.765 Base-Backbone interact. energy: 0.476 local terms energy: -138.813929 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -401.880386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.880386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.248785 (E_RNA) where: Base-Base interactions energy: -271.773 where: short stacking energy: -110.721 Base-Backbone interact. energy: -1.119 local terms energy: -129.356165 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -29.208 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: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -400.685197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.685197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.978666 (E_RNA) where: Base-Base interactions energy: -267.440 where: short stacking energy: -107.329 Base-Backbone interact. energy: -0.495 local terms energy: -133.043558 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -32.854 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: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -508.875678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.875678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.299512 (E_RNA) where: Base-Base interactions energy: -357.679 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.105 local terms energy: -151.516058 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -42.421 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: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -483.609720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.609720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.134852 (E_RNA) where: Base-Base interactions energy: -324.899 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.162 local terms energy: -159.073700 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -41.267 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: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -472.421863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.421863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.661736 (E_RNA) where: Base-Base interactions energy: -325.484 where: short stacking energy: -141.218 Base-Backbone interact. energy: -0.685 local terms energy: -146.492695 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -42.136 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: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -459.844743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.844743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.985038 (E_RNA) where: Base-Base interactions energy: -309.945 where: short stacking energy: -136.905 Base-Backbone interact. energy: -0.019 local terms energy: -150.020748 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -38.427 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: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -439.511896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.511896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.565136 (E_RNA) where: Base-Base interactions energy: -300.578 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.270 local terms energy: -138.717322 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -440.502881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.502881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.999618 (E_RNA) where: Base-Base interactions energy: -292.667 where: short stacking energy: -135.399 Base-Backbone interact. energy: -0.687 local terms energy: -147.645899 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -34.274 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: 455 Temperature: 1.200000 Total energy: -447.999514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.999514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.425026 (E_RNA) where: Base-Base interactions energy: -308.450 where: short stacking energy: -120.732 Base-Backbone interact. energy: -1.020 local terms energy: -138.955171 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -32.360 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: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -426.500346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.500346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.729813 (E_RNA) where: Base-Base interactions energy: -286.894 where: short stacking energy: -132.144 Base-Backbone interact. energy: -0.181 local terms energy: -139.654408 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -37.558 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: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -385.903322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.903322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.261880 (E_RNA) where: Base-Base interactions energy: -266.169 where: short stacking energy: -106.803 Base-Backbone interact. energy: -0.615 local terms energy: -119.478120 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -391.025061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.025061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.098921 (E_RNA) where: Base-Base interactions energy: -264.684 where: short stacking energy: -109.788 Base-Backbone interact. energy: 0.130 local terms energy: -127.544817 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -501.645455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.645455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.199199 (E_RNA) where: Base-Base interactions energy: -339.886 where: short stacking energy: -152.133 Base-Backbone interact. energy: 0.710 local terms energy: -163.023364 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -481.406806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.406806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.876145 (E_RNA) where: Base-Base interactions energy: -328.801 where: short stacking energy: -145.400 Base-Backbone interact. energy: -0.813 local terms energy: -152.261844 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -474.694529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.694529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.864596 (E_RNA) where: Base-Base interactions energy: -317.555 where: short stacking energy: -130.832 Base-Backbone interact. energy: -0.639 local terms energy: -156.670556 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -461.445858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.445858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.692013 (E_RNA) where: Base-Base interactions energy: -320.897 where: short stacking energy: -137.604 Base-Backbone interact. energy: -0.008 local terms energy: -140.786641 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -443.004894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.004894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.143433 (E_RNA) where: Base-Base interactions energy: -309.995 where: short stacking energy: -123.722 Base-Backbone interact. energy: -0.709 local terms energy: -132.439597 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -428.599657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.599657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.276728 (E_RNA) where: Base-Base interactions energy: -280.870 where: short stacking energy: -128.262 Base-Backbone interact. energy: -0.353 local terms energy: -148.053282 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -435.878897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.878897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.203745 (E_RNA) where: Base-Base interactions energy: -287.857 where: short stacking energy: -124.482 Base-Backbone interact. energy: -0.267 local terms energy: -148.079601 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -32.249 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: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -403.101977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.101977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.299085 (E_RNA) where: Base-Base interactions energy: -276.284 where: short stacking energy: -121.875 Base-Backbone interact. energy: -0.430 local terms energy: -126.585128 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -31.271 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: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -407.600601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.600601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.197722 (E_RNA) where: Base-Base interactions energy: -274.041 where: short stacking energy: -118.709 Base-Backbone interact. energy: -0.135 local terms energy: -134.022099 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -374.658176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.658176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.449599 (E_RNA) where: Base-Base interactions energy: -258.999 where: short stacking energy: -91.531 Base-Backbone interact. energy: -0.263 local terms energy: -119.187193 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -512.545811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.545811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.971370 (E_RNA) where: Base-Base interactions energy: -350.836 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.772 local terms energy: -161.363846 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -39.128 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: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -475.006216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.006216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.283164 (E_RNA) where: Base-Base interactions energy: -327.366 where: short stacking energy: -141.431 Base-Backbone interact. energy: 0.348 local terms energy: -148.265493 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -36.850 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: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -490.714032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.714032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.890512 (E_RNA) where: Base-Base interactions energy: -343.003 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.560 local terms energy: -147.327255 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -43.377 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: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -440.906069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.906069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.495038 (E_RNA) where: Base-Base interactions energy: -303.353 where: short stacking energy: -129.318 Base-Backbone interact. energy: -0.289 local terms energy: -137.853394 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -454.482777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.482777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.153765 (E_RNA) where: Base-Base interactions energy: -324.724 where: short stacking energy: -137.765 Base-Backbone interact. energy: -0.138 local terms energy: -130.291107 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -40.547 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: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -435.311325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.311325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.634453 (E_RNA) where: Base-Base interactions energy: -288.990 where: short stacking energy: -112.137 Base-Backbone interact. energy: -0.038 local terms energy: -146.606728 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -37.632 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: 457 Temperature: 1.200000 Total energy: -410.989266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.989266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.248040 (E_RNA) where: Base-Base interactions energy: -279.707 where: short stacking energy: -114.705 Base-Backbone interact. energy: -0.080 local terms energy: -131.460348 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -419.912082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.912082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.193624 (E_RNA) where: Base-Base interactions energy: -280.512 where: short stacking energy: -120.349 Base-Backbone interact. energy: -0.134 local terms energy: -139.547550 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -31.400 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: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -389.987562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.987562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.428657 (E_RNA) where: Base-Base interactions energy: -272.455 where: short stacking energy: -113.954 Base-Backbone interact. energy: 3.303 local terms energy: -121.276717 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -29.725 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: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -376.672113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.672113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.845950 (E_RNA) where: Base-Base interactions energy: -267.228 where: short stacking energy: -109.978 Base-Backbone interact. energy: -0.242 local terms energy: -109.376368 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -27.765 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: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -504.925719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.925719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.097487 (E_RNA) where: Base-Base interactions energy: -347.579 where: short stacking energy: -145.715 Base-Backbone interact. energy: -0.945 local terms energy: -156.573181 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -44.293 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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -481.333481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.333481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.770603 (E_RNA) where: Base-Base interactions energy: -319.814 where: short stacking energy: -144.152 Base-Backbone interact. energy: -0.013 local terms energy: -161.944201 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -507.974695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.974695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.192034 (E_RNA) where: Base-Base interactions energy: -355.938 where: short stacking energy: -149.720 Base-Backbone interact. energy: 0.164 local terms energy: -152.417802 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -448.778967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.778967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.878678 (E_RNA) where: Base-Base interactions energy: -305.355 where: short stacking energy: -136.184 Base-Backbone interact. energy: -0.691 local terms energy: -142.833199 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -452.773678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.773678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.198629 (E_RNA) where: Base-Base interactions energy: -298.132 where: short stacking energy: -138.578 Base-Backbone interact. energy: -0.688 local terms energy: -154.379119 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -42.255 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -431.351125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.351125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.613151 (E_RNA) where: Base-Base interactions energy: -283.686 where: short stacking energy: -126.864 Base-Backbone interact. energy: -0.639 local terms energy: -147.288034 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -413.737096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.737096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.933634 (E_RNA) where: Base-Base interactions energy: -283.690 where: short stacking energy: -128.459 Base-Backbone interact. energy: 0.062 local terms energy: -130.305519 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -38.214 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: 458 Temperature: 1.250000 Total energy: -410.719551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.719551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.363825 (E_RNA) where: Base-Base interactions energy: -287.480 where: short stacking energy: -121.191 Base-Backbone interact. energy: -1.015 local terms energy: -122.868273 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -34.087 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: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -397.749552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.749552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.992435 (E_RNA) where: Base-Base interactions energy: -275.289 where: short stacking energy: -111.449 Base-Backbone interact. energy: -0.627 local terms energy: -122.077174 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -22.030 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -375.195694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.195694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.311992 (E_RNA) where: Base-Base interactions energy: -266.572 where: short stacking energy: -99.579 Base-Backbone interact. energy: -0.596 local terms energy: -108.144234 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -18.522 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: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -510.813434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.813434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.074729 (E_RNA) where: Base-Base interactions energy: -348.147 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.448 local terms energy: -162.480236 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -506.535205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.535205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.255352 (E_RNA) where: Base-Base interactions energy: -345.249 where: short stacking energy: -156.517 Base-Backbone interact. energy: -1.194 local terms energy: -160.812118 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -44.563 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: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -473.635338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.635338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.957267 (E_RNA) where: Base-Base interactions energy: -310.458 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.308 local terms energy: -163.191312 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -50.739 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: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -455.060441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.060441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.327288 (E_RNA) where: Base-Base interactions energy: -309.614 where: short stacking energy: -136.217 Base-Backbone interact. energy: 1.696 local terms energy: -147.409601 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -37.931 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: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -430.744422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.744422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.176217 (E_RNA) where: Base-Base interactions energy: -293.047 where: short stacking energy: -119.747 Base-Backbone interact. energy: -0.183 local terms energy: -137.946451 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -36.547 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: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -427.256574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.256574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.555633 (E_RNA) where: Base-Base interactions energy: -279.951 where: short stacking energy: -116.874 Base-Backbone interact. energy: -1.004 local terms energy: -146.601333 where: bonds (distance) C4'-P energy: -33.406 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -33.690 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -412.619629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.619629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.928383 (E_RNA) where: Base-Base interactions energy: -272.976 where: short stacking energy: -109.243 Base-Backbone interact. energy: -3.007 local terms energy: -136.945160 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -392.851845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.851845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.243310 (E_RNA) where: Base-Base interactions energy: -274.190 where: short stacking energy: -113.319 Base-Backbone interact. energy: -0.239 local terms energy: -118.814530 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -391.837668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.837668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.327427 (E_RNA) where: Base-Base interactions energy: -267.107 where: short stacking energy: -115.818 Base-Backbone interact. energy: -0.355 local terms energy: -124.865388 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -394.573240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.573240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.788909 (E_RNA) where: Base-Base interactions energy: -270.622 where: short stacking energy: -107.790 Base-Backbone interact. energy: 0.728 local terms energy: -124.894948 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -25.492 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: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -502.577144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.577144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.039782 (E_RNA) where: Base-Base interactions energy: -344.683 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.019 local terms energy: -158.337213 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -503.023164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.023164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.500290 (E_RNA) where: Base-Base interactions energy: -346.079 where: short stacking energy: -142.748 Base-Backbone interact. energy: -0.323 local terms energy: -157.098523 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -45.790 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: 460 Temperature: 1.000000 Total energy: -462.173312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.173312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.747458 (E_RNA) where: Base-Base interactions energy: -311.673 where: short stacking energy: -140.551 Base-Backbone interact. energy: -0.337 local terms energy: -150.736756 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -40.473 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: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -447.643409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.643409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.028418 (E_RNA) where: Base-Base interactions energy: -303.170 where: short stacking energy: -132.265 Base-Backbone interact. energy: -0.563 local terms energy: -144.295776 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -451.302945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.302945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.812525 (E_RNA) where: Base-Base interactions energy: -300.582 where: short stacking energy: -131.159 Base-Backbone interact. energy: -0.160 local terms energy: -151.069963 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -433.985093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.985093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.845959 (E_RNA) where: Base-Base interactions energy: -290.604 where: short stacking energy: -130.743 Base-Backbone interact. energy: -1.049 local terms energy: -146.193689 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -422.483546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.483546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.341231 (E_RNA) where: Base-Base interactions energy: -289.024 where: short stacking energy: -126.696 Base-Backbone interact. energy: -0.286 local terms energy: -134.031332 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -393.536075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.536075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.212598 (E_RNA) where: Base-Base interactions energy: -272.688 where: short stacking energy: -115.353 Base-Backbone interact. energy: -1.177 local terms energy: -120.347631 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -394.695314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.695314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.886091 (E_RNA) where: Base-Base interactions energy: -275.840 where: short stacking energy: -114.468 Base-Backbone interact. energy: -0.382 local terms energy: -118.664133 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -30.627 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: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -381.026326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.026326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.853969 (E_RNA) where: Base-Base interactions energy: -262.482 where: short stacking energy: -110.436 Base-Backbone interact. energy: 0.749 local terms energy: -120.120834 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -506.967808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.967808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.134181 (E_RNA) where: Base-Base interactions energy: -350.408 where: short stacking energy: -150.314 Base-Backbone interact. energy: -1.099 local terms energy: -155.627281 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -39.332 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: 461 Temperature: 0.950000 Total energy: -489.313315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.313315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.477244 (E_RNA) where: Base-Base interactions energy: -332.015 where: short stacking energy: -134.152 Base-Backbone interact. energy: 0.068 local terms energy: -157.530197 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -39.711 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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -495.722936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.722936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.918911 (E_RNA) where: Base-Base interactions energy: -346.624 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.303 local terms energy: -148.991888 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -42.101 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: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -450.928648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.928648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.122488 (E_RNA) where: Base-Base interactions energy: -307.515 where: short stacking energy: -135.652 Base-Backbone interact. energy: -2.354 local terms energy: -141.253861 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -34.174 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: 461 Temperature: 1.100000 Total energy: -448.281904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.281904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.630620 (E_RNA) where: Base-Base interactions energy: -307.062 where: short stacking energy: -129.373 Base-Backbone interact. energy: -1.401 local terms energy: -140.167757 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -39.674 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -434.415979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.415979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.335757 (E_RNA) where: Base-Base interactions energy: -291.264 where: short stacking energy: -129.185 Base-Backbone interact. energy: -0.172 local terms energy: -143.899756 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -429.695625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.695625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.071474 (E_RNA) where: Base-Base interactions energy: -284.920 where: short stacking energy: -126.885 Base-Backbone interact. energy: -0.347 local terms energy: -148.804451 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 4.376 (S_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: 461 Temperature: 1.250000 Total energy: -400.310569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.310569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.818360 (E_RNA) where: Base-Base interactions energy: -280.673 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.311 local terms energy: -119.834641 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -416.330828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.330828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.481058 (E_RNA) where: Base-Base interactions energy: -297.465 where: short stacking energy: -130.452 Base-Backbone interact. energy: -1.452 local terms energy: -117.564294 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -28.126 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: 461 Temperature: 1.350000 Total energy: -382.715065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.715065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.160152 (E_RNA) where: Base-Base interactions energy: -267.385 where: short stacking energy: -108.625 Base-Backbone interact. energy: -0.233 local terms energy: -115.541558 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -26.224 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: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -519.740099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.740099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.966434 (E_RNA) where: Base-Base interactions energy: -357.589 where: short stacking energy: -159.643 Base-Backbone interact. energy: -1.184 local terms energy: -161.192942 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -497.524515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.524515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.108822 (E_RNA) where: Base-Base interactions energy: -342.543 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.112 local terms energy: -155.453867 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -471.513324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.513324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.677089 (E_RNA) where: Base-Base interactions energy: -307.151 where: short stacking energy: -139.794 Base-Backbone interact. energy: -0.025 local terms energy: -164.500951 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -34.184 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -40.937 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: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -470.598856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.598856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.048161 (E_RNA) where: Base-Base interactions energy: -319.380 where: short stacking energy: -145.663 Base-Backbone interact. energy: -0.915 local terms energy: -150.752483 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -462.564359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.564359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.636829 (E_RNA) where: Base-Base interactions energy: -312.842 where: short stacking energy: -142.274 Base-Backbone interact. energy: -0.023 local terms energy: -149.771455 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -45.944 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: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -440.420231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.420231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.563034 (E_RNA) where: Base-Base interactions energy: -300.489 where: short stacking energy: -137.913 Base-Backbone interact. energy: -0.172 local terms energy: -139.902387 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -38.266 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: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -406.267095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.267095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.373988 (E_RNA) where: Base-Base interactions energy: -281.587 where: short stacking energy: -128.403 Base-Backbone interact. energy: -1.054 local terms energy: -124.733843 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -35.448 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: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -403.314666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.314666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.946206 (E_RNA) where: Base-Base interactions energy: -281.291 where: short stacking energy: -129.309 Base-Backbone interact. energy: 0.598 local terms energy: -123.253215 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -384.654030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.654030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.947020 (E_RNA) where: Base-Base interactions energy: -269.015 where: short stacking energy: -105.837 Base-Backbone interact. energy: 0.378 local terms energy: -116.310113 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -30.057 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: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -415.032065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.032065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.704690 (E_RNA) where: Base-Base interactions energy: -280.004 where: short stacking energy: -129.627 Base-Backbone interact. energy: 1.191 local terms energy: -136.890894 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -520.993444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.993444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.042558 (E_RNA) where: Base-Base interactions energy: -350.511 where: short stacking energy: -150.852 Base-Backbone interact. energy: 0.700 local terms energy: -171.232097 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -500.279273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.279273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.426379 (E_RNA) where: Base-Base interactions energy: -343.293 where: short stacking energy: -143.547 Base-Backbone interact. energy: -0.890 local terms energy: -156.244140 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -45.341 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: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -463.943370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.943370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.603397 (E_RNA) where: Base-Base interactions energy: -309.178 where: short stacking energy: -149.168 Base-Backbone interact. energy: -1.678 local terms energy: -153.748095 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -42.638 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: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -457.068094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.068094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.236795 (E_RNA) where: Base-Base interactions energy: -307.757 where: short stacking energy: -135.852 Base-Backbone interact. energy: 0.278 local terms energy: -149.757264 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -37.596 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: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -461.234190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.234190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.543624 (E_RNA) where: Base-Base interactions energy: -313.952 where: short stacking energy: -138.350 Base-Backbone interact. energy: -0.006 local terms energy: -147.586207 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -417.293162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.293162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.533313 (E_RNA) where: Base-Base interactions energy: -281.649 where: short stacking energy: -120.866 Base-Backbone interact. energy: -0.520 local terms energy: -135.364302 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -35.032 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: 463 Temperature: 1.200000 Total energy: -427.860771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.860771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.407163 (E_RNA) where: Base-Base interactions energy: -295.096 where: short stacking energy: -136.255 Base-Backbone interact. energy: -0.030 local terms energy: -133.281464 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -400.286161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.286161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.273680 (E_RNA) where: Base-Base interactions energy: -271.335 where: short stacking energy: -127.292 Base-Backbone interact. energy: -0.464 local terms energy: -129.475266 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -406.364569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.364569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.605108 (E_RNA) where: Base-Base interactions energy: -278.867 where: short stacking energy: -124.441 Base-Backbone interact. energy: -0.166 local terms energy: -127.571927 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -31.979 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: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -393.358922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.358922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.326589 (E_RNA) where: Base-Base interactions energy: -267.964 where: short stacking energy: -118.810 Base-Backbone interact. energy: -0.609 local terms energy: -125.754047 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -30.278 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -498.688599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.688599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.985058 (E_RNA) where: Base-Base interactions energy: -339.488 where: short stacking energy: -134.119 Base-Backbone interact. energy: -0.041 local terms energy: -159.455071 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -510.164771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.164771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.384327 (E_RNA) where: Base-Base interactions energy: -349.198 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.058 local terms energy: -161.128488 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -44.030 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: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -475.357849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.357849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.458288 (E_RNA) where: Base-Base interactions energy: -313.221 where: short stacking energy: -138.894 Base-Backbone interact. energy: -0.679 local terms energy: -161.558455 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -42.207 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: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -457.623275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.623275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.920416 (E_RNA) where: Base-Base interactions energy: -305.957 where: short stacking energy: -135.371 Base-Backbone interact. energy: -1.294 local terms energy: -150.669128 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -452.652331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.652331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.938213 (E_RNA) where: Base-Base interactions energy: -303.065 where: short stacking energy: -133.586 Base-Backbone interact. energy: -0.257 local terms energy: -149.615457 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -37.617 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: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -430.243352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.243352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.425861 (E_RNA) where: Base-Base interactions energy: -291.115 where: short stacking energy: -126.902 Base-Backbone interact. energy: -1.571 local terms energy: -137.739801 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -421.689970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.689970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.077824 (E_RNA) where: Base-Base interactions energy: -289.500 where: short stacking energy: -132.849 Base-Backbone interact. energy: -0.147 local terms energy: -132.431272 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -407.859595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.859595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.985939 (E_RNA) where: Base-Base interactions energy: -284.781 where: short stacking energy: -120.381 Base-Backbone interact. energy: -0.160 local terms energy: -123.045654 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -32.022 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: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -417.501904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.501904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.108490 (E_RNA) where: Base-Base interactions energy: -284.303 where: short stacking energy: -121.929 Base-Backbone interact. energy: -0.021 local terms energy: -133.784861 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -403.227169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.227169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.755216 (E_RNA) where: Base-Base interactions energy: -280.980 where: short stacking energy: -126.827 Base-Backbone interact. energy: -0.641 local terms energy: -122.134124 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -29.509 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: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -505.579511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.579511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.881571 (E_RNA) where: Base-Base interactions energy: -348.909 where: short stacking energy: -143.457 Base-Backbone interact. energy: 0.310 local terms energy: -157.281746 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -41.974 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -506.233165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.233165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.520576 (E_RNA) where: Base-Base interactions energy: -338.473 where: short stacking energy: -147.592 Base-Backbone interact. energy: -0.224 local terms energy: -167.823415 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -37.756 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -478.086990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.086990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.141473 (E_RNA) where: Base-Base interactions energy: -324.536 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.049 local terms energy: -153.556091 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -34.791 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: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -462.503147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.503147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.744991 (E_RNA) where: Base-Base interactions energy: -316.417 where: short stacking energy: -143.327 Base-Backbone interact. energy: 0.310 local terms energy: -146.637902 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -40.121 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: 465 Temperature: 1.100000 Total energy: -437.050933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.050933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.348078 (E_RNA) where: Base-Base interactions energy: -302.043 where: short stacking energy: -131.684 Base-Backbone interact. energy: -0.139 local terms energy: -135.165918 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -36.003 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: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -442.503586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.503586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.864875 (E_RNA) where: Base-Base interactions energy: -313.444 where: short stacking energy: -126.954 Base-Backbone interact. energy: 0.351 local terms energy: -129.772173 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -31.540 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: 465 Temperature: 1.200000 Total energy: -401.559331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.559331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.879993 (E_RNA) where: Base-Base interactions energy: -280.268 where: short stacking energy: -113.757 Base-Backbone interact. energy: 0.244 local terms energy: -121.856762 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -27.378 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: 465 Temperature: 1.250000 Total energy: -413.668990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.668990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.958936 (E_RNA) where: Base-Base interactions energy: -289.831 where: short stacking energy: -133.548 Base-Backbone interact. energy: 0.060 local terms energy: -124.188389 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -38.461 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: 465 Temperature: 1.300000 Total energy: -396.972488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.972488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.322022 (E_RNA) where: Base-Base interactions energy: -279.197 where: short stacking energy: -110.508 Base-Backbone interact. energy: -0.182 local terms energy: -117.943414 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -25.291 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: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -371.637243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.637243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.243356 (E_RNA) where: Base-Base interactions energy: -262.995 where: short stacking energy: -101.382 Base-Backbone interact. energy: -0.272 local terms energy: -108.976895 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -23.579 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: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -498.112561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.112561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.213244 (E_RNA) where: Base-Base interactions energy: -338.323 where: short stacking energy: -139.964 Base-Backbone interact. energy: -0.584 local terms energy: -159.306070 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -40.708 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: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -484.722576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.722576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.968133 (E_RNA) where: Base-Base interactions energy: -337.284 where: short stacking energy: -136.453 Base-Backbone interact. energy: -0.207 local terms energy: -147.477193 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -471.441062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.441062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.931183 (E_RNA) where: Base-Base interactions energy: -322.530 where: short stacking energy: -140.213 Base-Backbone interact. energy: -0.332 local terms energy: -149.069270 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -39.233 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: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -471.071855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.071855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.117250 (E_RNA) where: Base-Base interactions energy: -321.991 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.078 local terms energy: -149.048280 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -40.975 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: 466 Temperature: 1.100000 Total energy: -433.945163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.945163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.018193 (E_RNA) where: Base-Base interactions energy: -296.537 where: short stacking energy: -118.359 Base-Backbone interact. energy: -0.287 local terms energy: -137.194306 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -36.156 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: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -425.562383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.562383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.629863 (E_RNA) where: Base-Base interactions energy: -302.678 where: short stacking energy: -126.730 Base-Backbone interact. energy: -0.254 local terms energy: -122.697675 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -34.780 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: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -416.224704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.224704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.408762 (E_RNA) where: Base-Base interactions energy: -284.285 where: short stacking energy: -127.496 Base-Backbone interact. energy: -0.458 local terms energy: -131.665747 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -32.416 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: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -403.019972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.019972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.414308 (E_RNA) where: Base-Base interactions energy: -271.773 where: short stacking energy: -119.157 Base-Backbone interact. energy: -0.411 local terms energy: -131.229938 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -30.493 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: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -396.087558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.087558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.901067 (E_RNA) where: Base-Base interactions energy: -264.557 where: short stacking energy: -110.426 Base-Backbone interact. energy: -0.233 local terms energy: -132.111077 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -26.109 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: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -398.396869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.396869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.949963 (E_RNA) where: Base-Base interactions energy: -264.886 where: short stacking energy: -106.862 Base-Backbone interact. energy: -0.870 local terms energy: -133.193507 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -504.432429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.432429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.581728 (E_RNA) where: Base-Base interactions energy: -341.497 where: short stacking energy: -144.625 Base-Backbone interact. energy: -0.540 local terms energy: -162.545536 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -494.781881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.781881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.487929 (E_RNA) where: Base-Base interactions energy: -341.487 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.430 local terms energy: -153.570960 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -41.509 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: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -459.990647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.990647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.602354 (E_RNA) where: Base-Base interactions energy: -313.923 where: short stacking energy: -137.704 Base-Backbone interact. energy: 0.008 local terms energy: -146.687419 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -39.754 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: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -460.814818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.814818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.383019 (E_RNA) where: Base-Base interactions energy: -306.707 where: short stacking energy: -135.436 Base-Backbone interact. energy: 0.095 local terms energy: -154.771252 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -435.552253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.552253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.734822 (E_RNA) where: Base-Base interactions energy: -294.817 where: short stacking energy: -133.044 Base-Backbone interact. energy: -0.050 local terms energy: -140.867774 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -36.245 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: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -432.802700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.802700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.013965 (E_RNA) where: Base-Base interactions energy: -292.045 where: short stacking energy: -126.684 Base-Backbone interact. energy: -1.170 local terms energy: -139.799037 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -420.414239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.414239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.923398 (E_RNA) where: Base-Base interactions energy: -281.775 where: short stacking energy: -115.270 Base-Backbone interact. energy: 0.191 local terms energy: -139.339513 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -392.664840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.664840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.353030 (E_RNA) where: Base-Base interactions energy: -270.650 where: short stacking energy: -112.187 Base-Backbone interact. energy: 1.949 local terms energy: -124.651882 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -28.718 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -398.174802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.174802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.721761 (E_RNA) where: Base-Base interactions energy: -263.197 where: short stacking energy: -107.850 Base-Backbone interact. energy: 0.880 local terms energy: -136.404914 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -29.805 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -396.349235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.349235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.634485 (E_RNA) where: Base-Base interactions energy: -272.731 where: short stacking energy: -116.116 Base-Backbone interact. energy: -0.250 local terms energy: -123.652783 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -33.331 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: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -514.209156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.209156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.618685 (E_RNA) where: Base-Base interactions energy: -356.739 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.638 local terms energy: -157.242501 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -482.178597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.178597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.652537 (E_RNA) where: Base-Base interactions energy: -333.367 where: short stacking energy: -141.106 Base-Backbone interact. energy: -1.222 local terms energy: -148.063444 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -472.149827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.149827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.637811 (E_RNA) where: Base-Base interactions energy: -307.093 where: short stacking energy: -137.368 Base-Backbone interact. energy: -0.284 local terms energy: -165.260423 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -470.095162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.095162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.573064 (E_RNA) where: Base-Base interactions energy: -315.767 where: short stacking energy: -148.600 Base-Backbone interact. energy: 0.115 local terms energy: -154.921032 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -445.369435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.369435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.610868 (E_RNA) where: Base-Base interactions energy: -296.901 where: short stacking energy: -132.045 Base-Backbone interact. energy: 0.206 local terms energy: -148.916199 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -38.454 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: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -432.410665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.410665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.712697 (E_RNA) where: Base-Base interactions energy: -290.909 where: short stacking energy: -128.740 Base-Backbone interact. energy: 0.263 local terms energy: -142.066417 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -427.379972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.379972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.727864 (E_RNA) where: Base-Base interactions energy: -306.393 where: short stacking energy: -134.263 Base-Backbone interact. energy: -0.511 local terms energy: -120.824704 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -406.256159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.256159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.071425 (E_RNA) where: Base-Base interactions energy: -287.504 where: short stacking energy: -123.107 Base-Backbone interact. energy: -0.224 local terms energy: -119.343662 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -29.405 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: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -424.211783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.211783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.486280 (E_RNA) where: Base-Base interactions energy: -288.447 where: short stacking energy: -128.641 Base-Backbone interact. energy: 0.614 local terms energy: -136.653272 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -397.600074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.600074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.836039 (E_RNA) where: Base-Base interactions energy: -272.069 where: short stacking energy: -116.212 Base-Backbone interact. energy: -0.015 local terms energy: -125.751888 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -33.178 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: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -517.213833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.213833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.489236 (E_RNA) where: Base-Base interactions energy: -359.810 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.059 local terms energy: -157.620531 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -497.926858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.926858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.231549 (E_RNA) where: Base-Base interactions energy: -348.943 where: short stacking energy: -144.471 Base-Backbone interact. energy: 0.257 local terms energy: -149.545285 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -477.620529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.620529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.729620 (E_RNA) where: Base-Base interactions energy: -317.806 where: short stacking energy: -143.141 Base-Backbone interact. energy: -0.756 local terms energy: -159.167470 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -43.141 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: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -451.301166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.301166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.621210 (E_RNA) where: Base-Base interactions energy: -315.867 where: short stacking energy: -131.926 Base-Backbone interact. energy: 0.181 local terms energy: -135.934608 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -36.889 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: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -444.990555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.990555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.275177 (E_RNA) where: Base-Base interactions energy: -301.735 where: short stacking energy: -137.178 Base-Backbone interact. energy: -0.178 local terms energy: -143.362182 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -40.056 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: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -446.392295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.392295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.657602 (E_RNA) where: Base-Base interactions energy: -296.556 where: short stacking energy: -130.413 Base-Backbone interact. energy: -0.251 local terms energy: -149.850275 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -40.684 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: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -409.679752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.679752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.277540 (E_RNA) where: Base-Base interactions energy: -275.258 where: short stacking energy: -113.527 Base-Backbone interact. energy: -0.294 local terms energy: -134.725488 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -404.579899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.579899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.099074 (E_RNA) where: Base-Base interactions energy: -279.182 where: short stacking energy: -119.448 Base-Backbone interact. energy: -0.051 local terms energy: -125.866367 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -391.518477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.518477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.274397 (E_RNA) where: Base-Base interactions energy: -265.922 where: short stacking energy: -116.858 Base-Backbone interact. energy: 0.008 local terms energy: -126.360184 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -387.844723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.844723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.544403 (E_RNA) where: Base-Base interactions energy: -261.000 where: short stacking energy: -109.329 Base-Backbone interact. energy: 0.583 local terms energy: -128.127446 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -25.434 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: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -508.082930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.082930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.301647 (E_RNA) where: Base-Base interactions energy: -345.162 where: short stacking energy: -147.925 Base-Backbone interact. energy: -1.143 local terms energy: -161.996659 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -494.265617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.265617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.350461 (E_RNA) where: Base-Base interactions energy: -330.681 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.044 local terms energy: -163.625707 where: bonds (distance) C4'-P energy: -34.995 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -42.846 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: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -478.426447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.426447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.472940 (E_RNA) where: Base-Base interactions energy: -323.891 where: short stacking energy: -142.940 Base-Backbone interact. energy: -1.032 local terms energy: -153.550373 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -440.445004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.445004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.014110 (E_RNA) where: Base-Base interactions energy: -294.056 where: short stacking energy: -126.020 Base-Backbone interact. energy: -0.343 local terms energy: -146.615319 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -441.602506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.602506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.801698 (E_RNA) where: Base-Base interactions energy: -300.094 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.887 local terms energy: -140.820537 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -40.082 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: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -433.680656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.680656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.460777 (E_RNA) where: Base-Base interactions energy: -285.577 where: short stacking energy: -131.375 Base-Backbone interact. energy: -0.094 local terms energy: -148.789650 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -413.071796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.071796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.401638 (E_RNA) where: Base-Base interactions energy: -288.118 where: short stacking energy: -120.889 Base-Backbone interact. energy: -0.079 local terms energy: -125.204056 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -390.931985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.931985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.217288 (E_RNA) where: Base-Base interactions energy: -278.657 where: short stacking energy: -110.373 Base-Backbone interact. energy: 1.310 local terms energy: -113.870031 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -381.007307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.007307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.079613 (E_RNA) where: Base-Base interactions energy: -260.059 where: short stacking energy: -95.892 Base-Backbone interact. energy: -1.023 local terms energy: -119.997307 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -23.480 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: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -401.259597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.259597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.633743 (E_RNA) where: Base-Base interactions energy: -270.896 where: short stacking energy: -118.712 Base-Backbone interact. energy: -0.094 local terms energy: -130.643598 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -27.804 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: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -511.330978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.330978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.570627 (E_RNA) where: Base-Base interactions energy: -351.194 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.572 local terms energy: -159.804726 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -479.757665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.757665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.788773 (E_RNA) where: Base-Base interactions energy: -319.137 where: short stacking energy: -143.611 Base-Backbone interact. energy: 1.021 local terms energy: -161.673252 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -469.643985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.643985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.189221 (E_RNA) where: Base-Base interactions energy: -315.593 where: short stacking energy: -144.496 Base-Backbone interact. energy: -0.620 local terms energy: -153.976292 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -42.485 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: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -456.083665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.083665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.218650 (E_RNA) where: Base-Base interactions energy: -310.607 where: short stacking energy: -133.836 Base-Backbone interact. energy: -0.019 local terms energy: -145.592626 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -437.866618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.866618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.943133 (E_RNA) where: Base-Base interactions energy: -301.234 where: short stacking energy: -135.302 Base-Backbone interact. energy: -0.080 local terms energy: -136.629588 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -38.609 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: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -441.701624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.701624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.962949 (E_RNA) where: Base-Base interactions energy: -297.625 where: short stacking energy: -135.000 Base-Backbone interact. energy: 0.295 local terms energy: -144.633408 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -444.665903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.665903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.166008 (E_RNA) where: Base-Base interactions energy: -294.494 where: short stacking energy: -133.269 Base-Backbone interact. energy: -0.006 local terms energy: -150.665893 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -396.757728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.757728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.198214 (E_RNA) where: Base-Base interactions energy: -262.024 where: short stacking energy: -111.708 Base-Backbone interact. energy: -0.103 local terms energy: -135.070237 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -414.191679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.191679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.804026 (E_RNA) where: Base-Base interactions energy: -279.187 where: short stacking energy: -120.985 Base-Backbone interact. energy: -0.976 local terms energy: -134.640985 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -30.181 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -377.459538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.459538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.274503 (E_RNA) where: Base-Base interactions energy: -245.355 where: short stacking energy: -100.220 Base-Backbone interact. energy: 0.222 local terms energy: -133.141880 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -35.893 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -23.135 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: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -513.011736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.011736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.307685 (E_RNA) where: Base-Base interactions energy: -350.189 where: short stacking energy: -155.791 Base-Backbone interact. energy: 0.069 local terms energy: -163.187763 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -478.919677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.919677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.129922 (E_RNA) where: Base-Base interactions energy: -321.759 where: short stacking energy: -141.969 Base-Backbone interact. energy: -0.353 local terms energy: -157.017961 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -38.983 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: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -471.587013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.587013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.670821 (E_RNA) where: Base-Base interactions energy: -327.273 where: short stacking energy: -146.349 Base-Backbone interact. energy: -0.403 local terms energy: -143.995353 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -35.063 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: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -470.162154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.162154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.415308 (E_RNA) where: Base-Base interactions energy: -316.726 where: short stacking energy: -144.875 Base-Backbone interact. energy: -0.295 local terms energy: -153.394225 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -37.205 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: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -459.415931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.415931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.763324 (E_RNA) where: Base-Base interactions energy: -317.366 where: short stacking energy: -145.849 Base-Backbone interact. energy: -0.099 local terms energy: -142.297886 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -38.221 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: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -424.300910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.300910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.694202 (E_RNA) where: Base-Base interactions energy: -291.906 where: short stacking energy: -120.525 Base-Backbone interact. energy: -0.003 local terms energy: -132.784697 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -34.451 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: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -413.177557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.177557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.959562 (E_RNA) where: Base-Base interactions energy: -271.944 where: short stacking energy: -110.603 Base-Backbone interact. energy: -0.126 local terms energy: -141.889330 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -30.302 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: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -415.109655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.109655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.790389 (E_RNA) where: Base-Base interactions energy: -288.639 where: short stacking energy: -131.792 Base-Backbone interact. energy: -0.060 local terms energy: -127.090995 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -390.475638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.475638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.647381 (E_RNA) where: Base-Base interactions energy: -271.825 where: short stacking energy: -113.669 Base-Backbone interact. energy: 0.182 local terms energy: -119.004581 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -27.368 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: 472 Temperature: 1.350000 Total energy: -393.962404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.962404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.581538 (E_RNA) where: Base-Base interactions energy: -250.524 where: short stacking energy: -110.739 Base-Backbone interact. energy: -0.093 local terms energy: -143.964084 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -34.926 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: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -504.237786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.237786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.456255 (E_RNA) where: Base-Base interactions energy: -343.497 where: short stacking energy: -153.510 Base-Backbone interact. energy: -0.013 local terms energy: -160.946316 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -45.508 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: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -476.188599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.188599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.273121 (E_RNA) where: Base-Base interactions energy: -324.652 where: short stacking energy: -147.382 Base-Backbone interact. energy: -0.010 local terms energy: -151.611571 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -479.276726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.276726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.389179 (E_RNA) where: Base-Base interactions energy: -326.075 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.211 local terms energy: -153.103800 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -455.734845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.734845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.766977 (E_RNA) where: Base-Base interactions energy: -308.211 where: short stacking energy: -135.016 Base-Backbone interact. energy: -0.047 local terms energy: -147.509404 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -38.858 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: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -450.460196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.460196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.776276 (E_RNA) where: Base-Base interactions energy: -310.859 where: short stacking energy: -140.814 Base-Backbone interact. energy: -0.954 local terms energy: -138.963335 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -442.713331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.713331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.779217 (E_RNA) where: Base-Base interactions energy: -294.043 where: short stacking energy: -127.121 Base-Backbone interact. energy: -0.084 local terms energy: -148.651608 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -36.313 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: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -419.833814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.833814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.013914 (E_RNA) where: Base-Base interactions energy: -285.425 where: short stacking energy: -122.084 Base-Backbone interact. energy: -0.129 local terms energy: -134.459898 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -34.918 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: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -402.150946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.150946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.294524 (E_RNA) where: Base-Base interactions energy: -275.699 where: short stacking energy: -102.887 Base-Backbone interact. energy: -0.743 local terms energy: -125.852696 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -29.328 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: 473 Temperature: 1.300000 Total energy: -402.008009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.008009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.322411 (E_RNA) where: Base-Base interactions energy: -277.314 where: short stacking energy: -122.193 Base-Backbone interact. energy: -0.191 local terms energy: -124.817647 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -30.814 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: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -384.926962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.926962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.505570 (E_RNA) where: Base-Base interactions energy: -265.703 where: short stacking energy: -108.070 Base-Backbone interact. energy: 0.371 local terms energy: -120.173396 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -494.850971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.850971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.356865 (E_RNA) where: Base-Base interactions energy: -336.466 where: short stacking energy: -148.126 Base-Backbone interact. energy: -0.866 local terms energy: -158.024793 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -475.035193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.035193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.063515 (E_RNA) where: Base-Base interactions energy: -319.530 where: short stacking energy: -131.754 Base-Backbone interact. energy: -0.004 local terms energy: -155.529878 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -39.546 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: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -450.902799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.902799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.147506 (E_RNA) where: Base-Base interactions energy: -307.527 where: short stacking energy: -136.962 Base-Backbone interact. energy: -0.268 local terms energy: -143.352400 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -37.692 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: 474 Temperature: 1.050000 Total energy: -464.237358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.237358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.462220 (E_RNA) where: Base-Base interactions energy: -312.870 where: short stacking energy: -145.363 Base-Backbone interact. energy: -1.113 local terms energy: -150.479524 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -38.012 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: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -452.919448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.919448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.191064 (E_RNA) where: Base-Base interactions energy: -301.512 where: short stacking energy: -137.730 Base-Backbone interact. energy: -0.009 local terms energy: -151.670555 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -42.438 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: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -440.312037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.312037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.465788 (E_RNA) where: Base-Base interactions energy: -295.507 where: short stacking energy: -120.673 Base-Backbone interact. energy: -0.186 local terms energy: -144.773367 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -426.987784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.987784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.317851 (E_RNA) where: Base-Base interactions energy: -282.267 where: short stacking energy: -113.509 Base-Backbone interact. energy: -1.462 local terms energy: -143.588392 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -406.328181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.328181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.997193 (E_RNA) where: Base-Base interactions energy: -282.174 where: short stacking energy: -119.109 Base-Backbone interact. energy: -1.462 local terms energy: -123.361678 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -375.193775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.193775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.453413 (E_RNA) where: Base-Base interactions energy: -254.293 where: short stacking energy: -99.198 Base-Backbone interact. energy: -0.514 local terms energy: -120.646085 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -26.304 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: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -391.993235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.993235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.593834 (E_RNA) where: Base-Base interactions energy: -282.252 where: short stacking energy: -119.714 Base-Backbone interact. energy: 2.076 local terms energy: -112.417250 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -33.951 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: 475 Temperature: 0.900000 Total energy: -494.883010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.883010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.090166 (E_RNA) where: Base-Base interactions energy: -343.401 where: short stacking energy: -164.990 Base-Backbone interact. energy: -1.167 local terms energy: -150.521743 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -41.619 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: 475 Temperature: 0.950000 Total energy: -487.478437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.478437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.568371 (E_RNA) where: Base-Base interactions energy: -328.222 where: short stacking energy: -144.064 Base-Backbone interact. energy: 0.227 local terms energy: -159.572803 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -458.770736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.770736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.254380 (E_RNA) where: Base-Base interactions energy: -306.457 where: short stacking energy: -137.477 Base-Backbone interact. energy: -0.093 local terms energy: -152.703952 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -44.068 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: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -473.777962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.777962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.127406 (E_RNA) where: Base-Base interactions energy: -310.021 where: short stacking energy: -142.411 Base-Backbone interact. energy: -0.005 local terms energy: -164.101169 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -42.010 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: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -450.492735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.492735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.916264 (E_RNA) where: Base-Base interactions energy: -305.590 where: short stacking energy: -126.199 Base-Backbone interact. energy: 0.793 local terms energy: -146.119391 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -33.557 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: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -426.323244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.323244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.777189 (E_RNA) where: Base-Base interactions energy: -296.826 where: short stacking energy: -132.658 Base-Backbone interact. energy: -0.101 local terms energy: -129.850465 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -32.062 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: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -420.442303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.442303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.802830 (E_RNA) where: Base-Base interactions energy: -287.575 where: short stacking energy: -119.185 Base-Backbone interact. energy: 0.982 local terms energy: -134.209144 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -409.778144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.778144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.690082 (E_RNA) where: Base-Base interactions energy: -287.731 where: short stacking energy: -129.516 Base-Backbone interact. energy: -0.308 local terms energy: -122.650613 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -417.037242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.037242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.083386 (E_RNA) where: Base-Base interactions energy: -291.306 where: short stacking energy: -114.352 Base-Backbone interact. energy: -1.069 local terms energy: -124.708136 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -32.477 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: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -383.584781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.584781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.269369 (E_RNA) where: Base-Base interactions energy: -273.875 where: short stacking energy: -105.455 Base-Backbone interact. energy: -1.039 local terms energy: -109.354917 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -500.396027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.396027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.617612 (E_RNA) where: Base-Base interactions energy: -340.825 where: short stacking energy: -153.352 Base-Backbone interact. energy: -0.176 local terms energy: -159.616091 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -488.482352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.482352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.590328 (E_RNA) where: Base-Base interactions energy: -328.523 where: short stacking energy: -145.722 Base-Backbone interact. energy: -0.249 local terms energy: -159.817624 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -484.576645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.576645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.761618 (E_RNA) where: Base-Base interactions energy: -327.254 where: short stacking energy: -148.544 Base-Backbone interact. energy: -0.009 local terms energy: -157.498870 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -452.296235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.296235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.510206 (E_RNA) where: Base-Base interactions energy: -305.345 where: short stacking energy: -126.603 Base-Backbone interact. energy: -0.142 local terms energy: -147.023261 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -453.517313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.517313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.099600 (E_RNA) where: Base-Base interactions energy: -306.411 where: short stacking energy: -146.788 Base-Backbone interact. energy: -0.101 local terms energy: -147.588109 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -439.942534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.942534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.326384 (E_RNA) where: Base-Base interactions energy: -300.402 where: short stacking energy: -128.831 Base-Backbone interact. energy: 0.259 local terms energy: -140.183823 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -409.359083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.359083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.161452 (E_RNA) where: Base-Base interactions energy: -282.333 where: short stacking energy: -115.513 Base-Backbone interact. energy: -0.577 local terms energy: -127.251873 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -429.526329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.526329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.994536 (E_RNA) where: Base-Base interactions energy: -293.802 where: short stacking energy: -130.506 Base-Backbone interact. energy: -0.104 local terms energy: -136.089191 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -392.175047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.175047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.628952 (E_RNA) where: Base-Base interactions energy: -281.645 where: short stacking energy: -122.078 Base-Backbone interact. energy: -0.201 local terms energy: -113.782841 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 3.454 (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: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -388.727147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.727147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.045751 (E_RNA) where: Base-Base interactions energy: -269.585 where: short stacking energy: -101.759 Base-Backbone interact. energy: -1.522 local terms energy: -117.938813 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -26.817 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: 477 Temperature: 0.900000 Total energy: -504.203793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.203793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.550139 (E_RNA) where: Base-Base interactions energy: -340.378 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.051 local terms energy: -164.121296 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -482.522433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.522433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.794245 (E_RNA) where: Base-Base interactions energy: -330.754 where: short stacking energy: -137.314 Base-Backbone interact. energy: -0.007 local terms energy: -152.032681 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -35.957 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: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -465.843545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.843545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.502314 (E_RNA) where: Base-Base interactions energy: -312.495 where: short stacking energy: -141.740 Base-Backbone interact. energy: -0.185 local terms energy: -153.821817 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -451.314909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.314909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.586522 (E_RNA) where: Base-Base interactions energy: -308.601 where: short stacking energy: -143.785 Base-Backbone interact. energy: -0.018 local terms energy: -142.967272 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -40.493 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: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -453.095898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.095898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.265068 (E_RNA) where: Base-Base interactions energy: -308.156 where: short stacking energy: -144.356 Base-Backbone interact. energy: -0.030 local terms energy: -145.078709 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -449.090229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.090229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.320594 (E_RNA) where: Base-Base interactions energy: -295.243 where: short stacking energy: -129.916 Base-Backbone interact. energy: -0.423 local terms energy: -153.655119 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -37.868 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: 477 Temperature: 1.200000 Total energy: -399.932905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.932905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.583620 (E_RNA) where: Base-Base interactions energy: -274.712 where: short stacking energy: -104.191 Base-Backbone interact. energy: -0.373 local terms energy: -125.498817 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -398.087765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.087765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.460244 (E_RNA) where: Base-Base interactions energy: -268.640 where: short stacking energy: -100.875 Base-Backbone interact. energy: -0.509 local terms energy: -131.311249 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -24.975 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -400.391852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.391852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.830096 (E_RNA) where: Base-Base interactions energy: -278.898 where: short stacking energy: -116.615 Base-Backbone interact. energy: -0.467 local terms energy: -121.464954 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -32.401 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: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -388.716781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.716781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.762196 (E_RNA) where: Base-Base interactions energy: -264.114 where: short stacking energy: -108.414 Base-Backbone interact. energy: -0.181 local terms energy: -124.467069 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -31.300 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: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -499.455732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.455732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.614807 (E_RNA) where: Base-Base interactions energy: -334.204 where: short stacking energy: -144.082 Base-Backbone interact. energy: -1.189 local terms energy: -164.221795 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -493.999711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.999711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.290010 (E_RNA) where: Base-Base interactions energy: -338.661 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.032 local terms energy: -155.596545 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -480.069954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.069954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.209976 (E_RNA) where: Base-Base interactions energy: -319.444 where: short stacking energy: -151.365 Base-Backbone interact. energy: 0.274 local terms energy: -161.040026 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -47.469 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: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -454.524753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.524753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.911645 (E_RNA) where: Base-Base interactions energy: -310.289 where: short stacking energy: -136.732 Base-Backbone interact. energy: -0.465 local terms energy: -144.157465 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -37.885 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: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -456.697488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.697488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.182834 (E_RNA) where: Base-Base interactions energy: -306.327 where: short stacking energy: -130.231 Base-Backbone interact. energy: -0.132 local terms energy: -150.723635 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -39.877 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: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -441.325544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.325544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.597143 (E_RNA) where: Base-Base interactions energy: -310.770 where: short stacking energy: -137.257 Base-Backbone interact. energy: -0.293 local terms energy: -130.534387 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -34.950 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: 478 Temperature: 1.200000 Total energy: -425.875783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.875783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.237847 (E_RNA) where: Base-Base interactions energy: -290.246 where: short stacking energy: -131.957 Base-Backbone interact. energy: -0.335 local terms energy: -135.656216 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -37.447 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: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -396.706599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.706599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.991385 (E_RNA) where: Base-Base interactions energy: -273.361 where: short stacking energy: -103.920 Base-Backbone interact. energy: -0.847 local terms energy: -125.783679 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -26.219 Dist. restrs. and SS energy: 3.285 (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: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -395.105427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.105427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.789217 (E_RNA) where: Base-Base interactions energy: -288.651 where: short stacking energy: -114.613 Base-Backbone interact. energy: -0.154 local terms energy: -106.984689 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -377.018400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.018400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.142219 (E_RNA) where: Base-Base interactions energy: -246.863 where: short stacking energy: -99.160 Base-Backbone interact. energy: 2.031 local terms energy: -132.310154 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -26.548 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: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -500.112646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.112646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.155107 (E_RNA) where: Base-Base interactions energy: -335.249 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.157 local terms energy: -164.748667 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -44.209 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: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -489.295636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.295636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.577776 (E_RNA) where: Base-Base interactions energy: -331.837 where: short stacking energy: -150.236 Base-Backbone interact. energy: -0.271 local terms energy: -157.469983 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -462.573950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.573950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.944589 (E_RNA) where: Base-Base interactions energy: -313.443 where: short stacking energy: -143.901 Base-Backbone interact. energy: -0.108 local terms energy: -149.393505 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -468.344129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.344129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.387413 (E_RNA) where: Base-Base interactions energy: -317.302 where: short stacking energy: -149.398 Base-Backbone interact. energy: -1.217 local terms energy: -149.868126 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -43.597 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: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -441.920210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.920210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.469118 (E_RNA) where: Base-Base interactions energy: -301.985 where: short stacking energy: -136.502 Base-Backbone interact. energy: -0.118 local terms energy: -140.366088 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -435.732360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.732360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.152853 (E_RNA) where: Base-Base interactions energy: -307.848 where: short stacking energy: -127.434 Base-Backbone interact. energy: -0.274 local terms energy: -128.030574 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -413.747943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.747943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.064743 (E_RNA) where: Base-Base interactions energy: -285.548 where: short stacking energy: -116.278 Base-Backbone interact. energy: -0.452 local terms energy: -128.064827 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -38.437 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: 479 Temperature: 1.250000 Total energy: -395.813302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.813302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.461108 (E_RNA) where: Base-Base interactions energy: -272.037 where: short stacking energy: -116.211 Base-Backbone interact. energy: -0.477 local terms energy: -125.947640 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -29.573 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -411.686987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.686987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.863970 (E_RNA) where: Base-Base interactions energy: -275.440 where: short stacking energy: -115.862 Base-Backbone interact. energy: -0.560 local terms energy: -135.863882 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -38.077 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: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -429.900331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.900331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.124236 (E_RNA) where: Base-Base interactions energy: -291.290 where: short stacking energy: -121.854 Base-Backbone interact. energy: -0.163 local terms energy: -138.670899 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -29.720 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: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -507.609393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.609393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.698610 (E_RNA) where: Base-Base interactions energy: -338.401 where: short stacking energy: -151.920 Base-Backbone interact. energy: -0.072 local terms energy: -169.225949 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -496.238531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.238531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.494227 (E_RNA) where: Base-Base interactions energy: -334.921 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.026 local terms energy: -161.546632 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -457.843194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.843194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.894428 (E_RNA) where: Base-Base interactions energy: -316.730 where: short stacking energy: -135.551 Base-Backbone interact. energy: -0.852 local terms energy: -140.313007 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -38.351 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: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -465.642010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.642010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.862337 (E_RNA) where: Base-Base interactions energy: -314.902 where: short stacking energy: -137.676 Base-Backbone interact. energy: -0.074 local terms energy: -150.886081 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -42.823 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: 480 Temperature: 1.100000 Total energy: -440.579743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.579743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.183080 (E_RNA) where: Base-Base interactions energy: -294.523 where: short stacking energy: -122.178 Base-Backbone interact. energy: -0.603 local terms energy: -146.057221 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -438.395367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.395367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.859496 (E_RNA) where: Base-Base interactions energy: -294.266 where: short stacking energy: -137.936 Base-Backbone interact. energy: -0.068 local terms energy: -144.525282 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -36.160 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: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -436.745392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.745392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.564033 (E_RNA) where: Base-Base interactions energy: -304.754 where: short stacking energy: -128.365 Base-Backbone interact. energy: -0.089 local terms energy: -132.720739 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -401.711150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.711150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.706623 (E_RNA) where: Base-Base interactions energy: -273.015 where: short stacking energy: -116.753 Base-Backbone interact. energy: 0.090 local terms energy: -129.782307 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -29.933 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: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -414.221422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.221422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.627417 (E_RNA) where: Base-Base interactions energy: -296.092 where: short stacking energy: -127.578 Base-Backbone interact. energy: -0.313 local terms energy: -118.222726 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -31.381 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: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -389.879658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.879658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.403603 (E_RNA) where: Base-Base interactions energy: -273.032 where: short stacking energy: -115.180 Base-Backbone interact. energy: -0.090 local terms energy: -117.281312 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -29.567 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: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -511.477696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.477696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.795244 (E_RNA) where: Base-Base interactions energy: -351.087 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.144 local terms energy: -160.564779 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -467.491868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.491868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.580398 (E_RNA) where: Base-Base interactions energy: -322.995 where: short stacking energy: -146.607 Base-Backbone interact. energy: 0.477 local terms energy: -145.062699 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -36.189 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: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -459.055491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.055491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.074088 (E_RNA) where: Base-Base interactions energy: -317.603 where: short stacking energy: -144.655 Base-Backbone interact. energy: -0.741 local terms energy: -140.729933 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -36.036 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: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -466.540927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.540927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.770462 (E_RNA) where: Base-Base interactions energy: -320.025 where: short stacking energy: -143.008 Base-Backbone interact. energy: -0.392 local terms energy: -146.353440 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -430.138452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.138452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.389710 (E_RNA) where: Base-Base interactions energy: -298.242 where: short stacking energy: -131.702 Base-Backbone interact. energy: -1.132 local terms energy: -131.015354 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -434.303383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.303383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.740833 (E_RNA) where: Base-Base interactions energy: -288.037 where: short stacking energy: -124.620 Base-Backbone interact. energy: -0.061 local terms energy: -146.642501 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -415.779220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.779220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.153060 (E_RNA) where: Base-Base interactions energy: -283.955 where: short stacking energy: -130.474 Base-Backbone interact. energy: 0.219 local terms energy: -132.416422 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -411.346381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.346381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.678703 (E_RNA) where: Base-Base interactions energy: -281.872 where: short stacking energy: -124.503 Base-Backbone interact. energy: -0.007 local terms energy: -129.799113 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -397.021076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.021076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.617418 (E_RNA) where: Base-Base interactions energy: -268.044 where: short stacking energy: -105.818 Base-Backbone interact. energy: -0.101 local terms energy: -129.471874 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -401.381589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.381589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.508632 (E_RNA) where: Base-Base interactions energy: -278.687 where: short stacking energy: -112.707 Base-Backbone interact. energy: 0.062 local terms energy: -122.883217 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -29.754 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: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -522.894197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.894197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.996777 (E_RNA) where: Base-Base interactions energy: -357.179 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.892 local terms energy: -164.925743 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -46.137 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: 482 Temperature: 0.950000 Total energy: -492.067638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.067638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.254966 (E_RNA) where: Base-Base interactions energy: -339.905 where: short stacking energy: -151.678 Base-Backbone interact. energy: -0.054 local terms energy: -152.295756 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -44.170 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: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -474.557306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.557306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.723147 (E_RNA) where: Base-Base interactions energy: -314.800 where: short stacking energy: -148.457 Base-Backbone interact. energy: -0.958 local terms energy: -158.965771 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -42.778 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: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -460.992466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.992466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.362046 (E_RNA) where: Base-Base interactions energy: -312.250 where: short stacking energy: -138.338 Base-Backbone interact. energy: -0.003 local terms energy: -149.109106 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -43.305 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: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -442.235272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.235272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.368846 (E_RNA) where: Base-Base interactions energy: -307.529 where: short stacking energy: -129.263 Base-Backbone interact. energy: -0.275 local terms energy: -134.564110 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -28.342 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: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -422.025485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.025485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.828550 (E_RNA) where: Base-Base interactions energy: -294.321 where: short stacking energy: -125.094 Base-Backbone interact. energy: -1.220 local terms energy: -127.287168 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -430.637849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.637849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.020037 (E_RNA) where: Base-Base interactions energy: -301.788 where: short stacking energy: -128.521 Base-Backbone interact. energy: 0.236 local terms energy: -129.467918 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -391.784024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.784024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.337736 (E_RNA) where: Base-Base interactions energy: -282.865 where: short stacking energy: -119.662 Base-Backbone interact. energy: 1.113 local terms energy: -110.585204 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -403.384445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.384445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.264584 (E_RNA) where: Base-Base interactions energy: -285.728 where: short stacking energy: -124.956 Base-Backbone interact. energy: -0.888 local terms energy: -117.648938 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -387.599529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.599529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.672161 (E_RNA) where: Base-Base interactions energy: -254.495 where: short stacking energy: -109.527 Base-Backbone interact. energy: -0.072 local terms energy: -134.105583 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -507.751396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.751396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.401372 (E_RNA) where: Base-Base interactions energy: -346.672 where: short stacking energy: -145.947 Base-Backbone interact. energy: -0.121 local terms energy: -161.607902 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -481.645705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.645705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.956292 (E_RNA) where: Base-Base interactions energy: -322.211 where: short stacking energy: -136.489 Base-Backbone interact. energy: -1.629 local terms energy: -158.116826 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -476.519639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.519639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.668996 (E_RNA) where: Base-Base interactions energy: -336.151 where: short stacking energy: -145.048 Base-Backbone interact. energy: -0.745 local terms energy: -139.772650 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -37.950 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: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -462.400343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.400343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.829142 (E_RNA) where: Base-Base interactions energy: -306.875 where: short stacking energy: -133.638 Base-Backbone interact. energy: -0.269 local terms energy: -155.684555 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -449.026090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.026090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.414923 (E_RNA) where: Base-Base interactions energy: -302.616 where: short stacking energy: -137.493 Base-Backbone interact. energy: -0.107 local terms energy: -146.692334 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -36.190 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: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -438.331303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.331303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.520345 (E_RNA) where: Base-Base interactions energy: -291.295 where: short stacking energy: -128.712 Base-Backbone interact. energy: -0.456 local terms energy: -146.770165 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -418.728388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.728388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.757019 (E_RNA) where: Base-Base interactions energy: -280.320 where: short stacking energy: -118.361 Base-Backbone interact. energy: -0.385 local terms energy: -138.051778 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -29.531 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: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -420.772366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.772366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.133475 (E_RNA) where: Base-Base interactions energy: -293.796 where: short stacking energy: -117.871 Base-Backbone interact. energy: 0.337 local terms energy: -127.674044 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -29.393 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: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -392.988317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.988317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.567603 (E_RNA) where: Base-Base interactions energy: -268.462 where: short stacking energy: -111.293 Base-Backbone interact. energy: -0.228 local terms energy: -124.877713 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -386.969493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.969493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.097116 (E_RNA) where: Base-Base interactions energy: -265.322 where: short stacking energy: -114.865 Base-Backbone interact. energy: 0.020 local terms energy: -121.795472 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -31.818 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: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -511.526170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.526170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.548005 (E_RNA) where: Base-Base interactions energy: -339.624 where: short stacking energy: -140.816 Base-Backbone interact. energy: -0.099 local terms energy: -171.825371 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -41.061 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: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -503.544092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.544092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.775687 (E_RNA) where: Base-Base interactions energy: -344.814 where: short stacking energy: -149.406 Base-Backbone interact. energy: -0.038 local terms energy: -158.923666 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -45.470 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: 7 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -488.507325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.507325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.536368 (E_RNA) where: Base-Base interactions energy: -336.779 where: short stacking energy: -148.894 Base-Backbone interact. energy: -0.115 local terms energy: -151.642323 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -44.922 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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -459.436561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.436561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.843413 (E_RNA) where: Base-Base interactions energy: -312.151 where: short stacking energy: -147.658 Base-Backbone interact. energy: -0.368 local terms energy: -147.324417 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -460.943186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.943186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.190568 (E_RNA) where: Base-Base interactions energy: -324.060 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.295 local terms energy: -136.835510 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -435.521937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.521937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.062309 (E_RNA) where: Base-Base interactions energy: -294.939 where: short stacking energy: -133.548 Base-Backbone interact. energy: -0.149 local terms energy: -140.974071 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -414.333209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.333209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.534345 (E_RNA) where: Base-Base interactions energy: -274.900 where: short stacking energy: -121.496 Base-Backbone interact. energy: -0.099 local terms energy: -139.534843 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -35.455 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: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -408.162383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.162383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.578467 (E_RNA) where: Base-Base interactions energy: -279.516 where: short stacking energy: -120.179 Base-Backbone interact. energy: 0.487 local terms energy: -129.549791 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -32.111 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: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -394.684092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.684092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.384713 (E_RNA) where: Base-Base interactions energy: -268.182 where: short stacking energy: -100.869 Base-Backbone interact. energy: -1.800 local terms energy: -125.403566 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -29.541 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: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -403.324487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.324487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.449119 (E_RNA) where: Base-Base interactions energy: -278.724 where: short stacking energy: -115.700 Base-Backbone interact. energy: -0.356 local terms energy: -124.369512 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -33.031 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: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -490.824837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.824837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.011208 (E_RNA) where: Base-Base interactions energy: -331.972 where: short stacking energy: -146.858 Base-Backbone interact. energy: 0.551 local terms energy: -159.589652 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -508.044572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.044572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.454656 (E_RNA) where: Base-Base interactions energy: -342.853 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.122 local terms energy: -165.480260 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -481.552385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.552385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.671972 (E_RNA) where: Base-Base interactions energy: -313.355 where: short stacking energy: -144.252 Base-Backbone interact. energy: -0.795 local terms energy: -168.522724 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -461.202026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.202026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.924329 (E_RNA) where: Base-Base interactions energy: -309.867 where: short stacking energy: -129.267 Base-Backbone interact. energy: -0.237 local terms energy: -151.819713 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -446.251716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.251716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.597800 (E_RNA) where: Base-Base interactions energy: -308.075 where: short stacking energy: -140.545 Base-Backbone interact. energy: -0.026 local terms energy: -138.497407 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -428.494286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.494286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.822866 (E_RNA) where: Base-Base interactions energy: -290.812 where: short stacking energy: -114.972 Base-Backbone interact. energy: -0.980 local terms energy: -137.030988 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -33.284 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: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -426.636072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.636072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.137091 (E_RNA) where: Base-Base interactions energy: -283.648 where: short stacking energy: -123.305 Base-Backbone interact. energy: -0.200 local terms energy: -143.289645 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -414.230037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.230037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.437850 (E_RNA) where: Base-Base interactions energy: -276.963 where: short stacking energy: -115.003 Base-Backbone interact. energy: -0.736 local terms energy: -136.739261 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -391.172915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.172915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.353479 (E_RNA) where: Base-Base interactions energy: -274.145 where: short stacking energy: -117.311 Base-Backbone interact. energy: -1.631 local terms energy: -115.577383 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -404.483716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.483716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.656352 (E_RNA) where: Base-Base interactions energy: -279.649 where: short stacking energy: -116.025 Base-Backbone interact. energy: 0.460 local terms energy: -125.467519 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -33.455 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: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -504.053899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.053899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.517533 (E_RNA) where: Base-Base interactions energy: -332.947 where: short stacking energy: -141.607 Base-Backbone interact. energy: -0.967 local terms energy: -170.603881 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -478.945259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.945259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.140146 (E_RNA) where: Base-Base interactions energy: -343.064 where: short stacking energy: -136.463 Base-Backbone interact. energy: -0.303 local terms energy: -135.772746 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -32.070 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: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -483.445546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.445546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.748071 (E_RNA) where: Base-Base interactions energy: -330.185 where: short stacking energy: -140.225 Base-Backbone interact. energy: -0.209 local terms energy: -153.354563 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -38.527 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: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -455.551501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.551501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.719376 (E_RNA) where: Base-Base interactions energy: -311.665 where: short stacking energy: -130.806 Base-Backbone interact. energy: -0.052 local terms energy: -144.001789 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -36.690 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: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -447.136273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.136273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.496765 (E_RNA) where: Base-Base interactions energy: -304.165 where: short stacking energy: -140.104 Base-Backbone interact. energy: -0.081 local terms energy: -143.249879 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -41.595 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -451.801706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.801706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.599211 (E_RNA) where: Base-Base interactions energy: -309.676 where: short stacking energy: -139.712 Base-Backbone interact. energy: -0.651 local terms energy: -142.272091 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -42.597 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: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -444.961712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.961712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.362694 (E_RNA) where: Base-Base interactions energy: -296.997 where: short stacking energy: -129.467 Base-Backbone interact. energy: -0.238 local terms energy: -148.127364 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -38.605 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: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -431.325058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.325058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.495293 (E_RNA) where: Base-Base interactions energy: -287.085 where: short stacking energy: -128.917 Base-Backbone interact. energy: -0.010 local terms energy: -144.399763 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -399.980879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.980879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.633232 (E_RNA) where: Base-Base interactions energy: -274.967 where: short stacking energy: -118.561 Base-Backbone interact. energy: -0.837 local terms energy: -124.828904 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -26.110 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: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -379.068117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.068117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.296945 (E_RNA) where: Base-Base interactions energy: -264.017 where: short stacking energy: -110.204 Base-Backbone interact. energy: -0.273 local terms energy: -115.007583 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -513.885938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.885938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.148813 (E_RNA) where: Base-Base interactions energy: -346.283 where: short stacking energy: -150.942 Base-Backbone interact. energy: -1.143 local terms energy: -166.722311 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -41.285 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: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -473.893915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.893915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.115576 (E_RNA) where: Base-Base interactions energy: -319.590 where: short stacking energy: -132.983 Base-Backbone interact. energy: -1.402 local terms energy: -153.123699 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -36.940 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: 487 Temperature: 1.000000 Total energy: -465.941037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.941037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.003478 (E_RNA) where: Base-Base interactions energy: -310.870 where: short stacking energy: -139.922 Base-Backbone interact. energy: -0.113 local terms energy: -155.020431 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -39.107 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -457.379852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.379852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.519097 (E_RNA) where: Base-Base interactions energy: -302.050 where: short stacking energy: -143.757 Base-Backbone interact. energy: -0.018 local terms energy: -155.450599 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -41.913 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: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -428.450407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.450407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.591262 (E_RNA) where: Base-Base interactions energy: -286.199 where: short stacking energy: -121.898 Base-Backbone interact. energy: 0.199 local terms energy: -142.590989 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -32.293 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: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -451.948470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.948470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.452821 (E_RNA) where: Base-Base interactions energy: -293.313 where: short stacking energy: -136.917 Base-Backbone interact. energy: -0.702 local terms energy: -158.437293 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -38.304 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: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -437.386151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.386151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.562941 (E_RNA) where: Base-Base interactions energy: -292.005 where: short stacking energy: -117.255 Base-Backbone interact. energy: -0.149 local terms energy: -145.408829 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -31.679 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: 487 Temperature: 1.250000 Total energy: -406.119471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.119471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.773393 (E_RNA) where: Base-Base interactions energy: -278.022 where: short stacking energy: -120.534 Base-Backbone interact. energy: 0.104 local terms energy: -128.855688 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -407.258781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.258781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.594077 (E_RNA) where: Base-Base interactions energy: -277.530 where: short stacking energy: -111.029 Base-Backbone interact. energy: -0.236 local terms energy: -131.828501 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 2.335 (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: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -386.923733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.923733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.340354 (E_RNA) where: Base-Base interactions energy: -262.164 where: short stacking energy: -108.173 Base-Backbone interact. energy: -0.369 local terms energy: -124.807572 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -28.457 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: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -495.394900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.394900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.723838 (E_RNA) where: Base-Base interactions energy: -339.340 where: short stacking energy: -145.224 Base-Backbone interact. energy: -1.595 local terms energy: -154.788597 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -480.678612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.678612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.189461 (E_RNA) where: Base-Base interactions energy: -323.017 where: short stacking energy: -146.111 Base-Backbone interact. energy: -0.278 local terms energy: -157.894485 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -39.315 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: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -461.716742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.716742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.896735 (E_RNA) where: Base-Base interactions energy: -308.329 where: short stacking energy: -140.365 Base-Backbone interact. energy: -0.248 local terms energy: -153.319687 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -38.859 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: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -463.117225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.117225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.134312 (E_RNA) where: Base-Base interactions energy: -317.248 where: short stacking energy: -149.539 Base-Backbone interact. energy: 3.149 local terms energy: -149.035677 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -44.582 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: 488 Temperature: 1.100000 Total energy: -442.291189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.291189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.468297 (E_RNA) where: Base-Base interactions energy: -292.128 where: short stacking energy: -127.133 Base-Backbone interact. energy: -0.098 local terms energy: -150.242034 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -37.263 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: 488 Temperature: 1.150000 Total energy: -436.749564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.749564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.126716 (E_RNA) where: Base-Base interactions energy: -301.726 where: short stacking energy: -137.300 Base-Backbone interact. energy: -0.398 local terms energy: -135.003471 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -399.595438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.595438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.707783 (E_RNA) where: Base-Base interactions energy: -272.011 where: short stacking energy: -112.530 Base-Backbone interact. energy: -0.434 local terms energy: -127.261952 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -29.354 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: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -410.199756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.199756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.113779 (E_RNA) where: Base-Base interactions energy: -268.203 where: short stacking energy: -117.733 Base-Backbone interact. energy: -0.109 local terms energy: -142.801272 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -396.218453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.218453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.374293 (E_RNA) where: Base-Base interactions energy: -265.686 where: short stacking energy: -109.959 Base-Backbone interact. energy: -0.189 local terms energy: -130.499757 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -393.741524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.741524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.021408 (E_RNA) where: Base-Base interactions energy: -256.516 where: short stacking energy: -104.363 Base-Backbone interact. energy: -0.969 local terms energy: -136.536153 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -29.289 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: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -500.710828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.710828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.857358 (E_RNA) where: Base-Base interactions energy: -350.492 where: short stacking energy: -148.100 Base-Backbone interact. energy: -0.719 local terms energy: -149.646559 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -40.243 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: 489 Temperature: 0.950000 Total energy: -496.547459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.547459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.730316 (E_RNA) where: Base-Base interactions energy: -346.012 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.048 local terms energy: -150.670643 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -469.993493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.993493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.208329 (E_RNA) where: Base-Base interactions energy: -314.105 where: short stacking energy: -136.844 Base-Backbone interact. energy: -0.174 local terms energy: -155.929895 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -38.193 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: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -455.370651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.370651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.470255 (E_RNA) where: Base-Base interactions energy: -306.956 where: short stacking energy: -142.028 Base-Backbone interact. energy: 0.062 local terms energy: -148.575572 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -435.937266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.937266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.458923 (E_RNA) where: Base-Base interactions energy: -298.870 where: short stacking energy: -142.291 Base-Backbone interact. energy: 1.328 local terms energy: -138.917003 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -39.112 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: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -442.368816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.368816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.716347 (E_RNA) where: Base-Base interactions energy: -301.912 where: short stacking energy: -136.626 Base-Backbone interact. energy: 0.060 local terms energy: -140.864447 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -440.769922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.769922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.864666 (E_RNA) where: Base-Base interactions energy: -303.062 where: short stacking energy: -129.698 Base-Backbone interact. energy: -0.182 local terms energy: -137.620441 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -36.628 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: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -392.297238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.297238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.752835 (E_RNA) where: Base-Base interactions energy: -270.685 where: short stacking energy: -108.170 Base-Backbone interact. energy: -0.467 local terms energy: -121.601476 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -21.235 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: 9, replica: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -403.535918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.535918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.853450 (E_RNA) where: Base-Base interactions energy: -280.869 where: short stacking energy: -115.417 Base-Backbone interact. energy: -0.155 local terms energy: -122.829397 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -34.781 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: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -379.207589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.207589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.474602 (E_RNA) where: Base-Base interactions energy: -269.558 where: short stacking energy: -108.227 Base-Backbone interact. energy: 0.707 local terms energy: -110.623293 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -30.442 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: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -517.895061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.895061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.054362 (E_RNA) where: Base-Base interactions energy: -355.709 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.246 local terms energy: -162.099218 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -504.395737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.395737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.522341 (E_RNA) where: Base-Base interactions energy: -344.231 where: short stacking energy: -142.788 Base-Backbone interact. energy: -0.013 local terms energy: -160.278130 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -45.403 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: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -478.914117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.914117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.957562 (E_RNA) where: Base-Base interactions energy: -324.012 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.583 local terms energy: -154.362395 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -40.364 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: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -449.939037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.939037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.269234 (E_RNA) where: Base-Base interactions energy: -307.727 where: short stacking energy: -139.638 Base-Backbone interact. energy: -0.378 local terms energy: -142.163977 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -39.615 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: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -438.744694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.744694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.234252 (E_RNA) where: Base-Base interactions energy: -296.316 where: short stacking energy: -123.675 Base-Backbone interact. energy: -0.287 local terms energy: -142.631003 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -416.829321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.829321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.919072 (E_RNA) where: Base-Base interactions energy: -287.946 where: short stacking energy: -113.553 Base-Backbone interact. energy: 0.307 local terms energy: -129.280291 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -26.730 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: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -410.293766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.293766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.530557 (E_RNA) where: Base-Base interactions energy: -289.608 where: short stacking energy: -125.474 Base-Backbone interact. energy: -0.108 local terms energy: -120.814635 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -32.745 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: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -408.360811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.360811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.805296 (E_RNA) where: Base-Base interactions energy: -269.151 where: short stacking energy: -116.515 Base-Backbone interact. energy: -0.451 local terms energy: -139.203078 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -396.580777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.580777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.697988 (E_RNA) where: Base-Base interactions energy: -271.493 where: short stacking energy: -110.270 Base-Backbone interact. energy: -0.111 local terms energy: -125.094105 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -25.504 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: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -391.044882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.044882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.526047 (E_RNA) where: Base-Base interactions energy: -270.067 where: short stacking energy: -111.874 Base-Backbone interact. energy: -0.199 local terms energy: -121.260585 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -31.239 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: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -512.812250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.812250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.949243 (E_RNA) where: Base-Base interactions energy: -350.251 where: short stacking energy: -149.052 Base-Backbone interact. energy: -0.273 local terms energy: -162.425486 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -40.257 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: 491 Temperature: 0.950000 Total energy: -490.203793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.203793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.508879 (E_RNA) where: Base-Base interactions energy: -336.338 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.058 local terms energy: -154.112176 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -470.559616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.559616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.844935 (E_RNA) where: Base-Base interactions energy: -323.901 where: short stacking energy: -139.964 Base-Backbone interact. energy: -0.032 local terms energy: -146.911421 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -453.550140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.550140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.742359 (E_RNA) where: Base-Base interactions energy: -296.698 where: short stacking energy: -132.414 Base-Backbone interact. energy: -1.388 local terms energy: -155.656011 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -33.631 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -432.475956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.475956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.942992 (E_RNA) where: Base-Base interactions energy: -293.702 where: short stacking energy: -119.468 Base-Backbone interact. energy: -0.916 local terms energy: -138.325916 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -440.971580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.971580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.176932 (E_RNA) where: Base-Base interactions energy: -299.723 where: short stacking energy: -129.839 Base-Backbone interact. energy: -0.097 local terms energy: -141.357122 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -37.948 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: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -426.516479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.516479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.559402 (E_RNA) where: Base-Base interactions energy: -282.424 where: short stacking energy: -123.966 Base-Backbone interact. energy: -0.777 local terms energy: -143.359258 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -33.798 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: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -413.268243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.268243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.476803 (E_RNA) where: Base-Base interactions energy: -285.028 where: short stacking energy: -127.720 Base-Backbone interact. energy: -0.096 local terms energy: -128.352888 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -392.976810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.976810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.393168 (E_RNA) where: Base-Base interactions energy: -273.840 where: short stacking energy: -114.026 Base-Backbone interact. energy: -0.038 local terms energy: -119.515917 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -392.257930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.257930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.747366 (E_RNA) where: Base-Base interactions energy: -261.873 where: short stacking energy: -113.559 Base-Backbone interact. energy: -0.060 local terms energy: -130.813927 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -30.968 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: 492 Temperature: 0.900000 Total energy: -507.511618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.511618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.766631 (E_RNA) where: Base-Base interactions energy: -356.865 where: short stacking energy: -154.951 Base-Backbone interact. energy: -0.564 local terms energy: -150.337732 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -491.881451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.881451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.107992 (E_RNA) where: Base-Base interactions energy: -336.081 where: short stacking energy: -144.908 Base-Backbone interact. energy: -0.115 local terms energy: -155.911701 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -43.329 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -479.444025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.444025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.603984 (E_RNA) where: Base-Base interactions energy: -321.953 where: short stacking energy: -144.516 Base-Backbone interact. energy: -0.371 local terms energy: -157.279560 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -40.685 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: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -447.889883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.889883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.951519 (E_RNA) where: Base-Base interactions energy: -305.700 where: short stacking energy: -138.110 Base-Backbone interact. energy: -0.007 local terms energy: -142.245136 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -37.094 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: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -446.760937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.760937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.398617 (E_RNA) where: Base-Base interactions energy: -309.557 where: short stacking energy: -142.557 Base-Backbone interact. energy: -0.141 local terms energy: -137.700521 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -454.780237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.780237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.494877 (E_RNA) where: Base-Base interactions energy: -300.596 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.938 local terms energy: -153.960226 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -438.482183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.482183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.590211 (E_RNA) where: Base-Base interactions energy: -288.849 where: short stacking energy: -117.104 Base-Backbone interact. energy: -0.572 local terms energy: -149.169844 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -30.060 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: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -405.810592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.810592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.338471 (E_RNA) where: Base-Base interactions energy: -282.129 where: short stacking energy: -129.484 Base-Backbone interact. energy: 1.108 local terms energy: -125.317383 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -29.885 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: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -397.490681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.490681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.968256 (E_RNA) where: Base-Base interactions energy: -258.852 where: short stacking energy: -111.329 Base-Backbone interact. energy: -0.358 local terms energy: -138.758268 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -376.870622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.870622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.412888 (E_RNA) where: Base-Base interactions energy: -252.656 where: short stacking energy: -108.428 Base-Backbone interact. energy: -0.713 local terms energy: -124.044363 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -506.921825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.921825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.091522 (E_RNA) where: Base-Base interactions energy: -346.302 where: short stacking energy: -152.963 Base-Backbone interact. energy: -1.047 local terms energy: -159.741887 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -43.198 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: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -497.240549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.240549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.493563 (E_RNA) where: Base-Base interactions energy: -341.043 where: short stacking energy: -148.323 Base-Backbone interact. energy: -0.734 local terms energy: -155.716723 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -466.706573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.706573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.840477 (E_RNA) where: Base-Base interactions energy: -321.518 where: short stacking energy: -140.429 Base-Backbone interact. energy: -0.110 local terms energy: -145.212410 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -458.859990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.859990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.036810 (E_RNA) where: Base-Base interactions energy: -304.952 where: short stacking energy: -137.928 Base-Backbone interact. energy: -0.325 local terms energy: -153.759865 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -38.128 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: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -452.273634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.273634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.652603 (E_RNA) where: Base-Base interactions energy: -320.657 where: short stacking energy: -135.958 Base-Backbone interact. energy: -0.021 local terms energy: -131.974329 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -426.167233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.167233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.319141 (E_RNA) where: Base-Base interactions energy: -288.965 where: short stacking energy: -125.978 Base-Backbone interact. energy: -0.077 local terms energy: -137.276587 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -415.508420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.508420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.119501 (E_RNA) where: Base-Base interactions energy: -281.257 where: short stacking energy: -116.632 Base-Backbone interact. energy: -0.610 local terms energy: -134.253055 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -34.850 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: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -414.870966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.870966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.626713 (E_RNA) where: Base-Base interactions energy: -277.050 where: short stacking energy: -124.294 Base-Backbone interact. energy: 0.411 local terms energy: -138.988048 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -394.195620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.195620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.580524 (E_RNA) where: Base-Base interactions energy: -270.423 where: short stacking energy: -111.981 Base-Backbone interact. energy: -0.634 local terms energy: -123.523624 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -403.854009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.854009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.040963 (E_RNA) where: Base-Base interactions energy: -274.904 where: short stacking energy: -122.421 Base-Backbone interact. energy: -0.056 local terms energy: -129.080445 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -28.383 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: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -515.385572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.385572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.650756 (E_RNA) where: Base-Base interactions energy: -357.624 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.053 local terms energy: -157.973722 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -497.531021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.531021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.904309 (E_RNA) where: Base-Base interactions energy: -336.400 where: short stacking energy: -144.847 Base-Backbone interact. energy: 0.282 local terms energy: -161.787282 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -471.642769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.642769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.353557 (E_RNA) where: Base-Base interactions energy: -327.354 where: short stacking energy: -142.433 Base-Backbone interact. energy: 0.065 local terms energy: -145.065037 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -37.340 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: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -447.412824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.412824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.808505 (E_RNA) where: Base-Base interactions energy: -304.587 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.137 local terms energy: -143.083808 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -34.805 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: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -435.482117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.482117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.883152 (E_RNA) where: Base-Base interactions energy: -296.991 where: short stacking energy: -116.210 Base-Backbone interact. energy: -0.567 local terms energy: -138.325775 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -33.133 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: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -426.295215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.295215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.628296 (E_RNA) where: Base-Base interactions energy: -293.404 where: short stacking energy: -127.409 Base-Backbone interact. energy: -0.245 local terms energy: -132.978792 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -410.493786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.493786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.708647 (E_RNA) where: Base-Base interactions energy: -279.056 where: short stacking energy: -112.254 Base-Backbone interact. energy: -1.834 local terms energy: -129.818696 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -30.580 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: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -419.823377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.823377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.911819 (E_RNA) where: Base-Base interactions energy: -276.246 where: short stacking energy: -114.500 Base-Backbone interact. energy: 0.731 local terms energy: -144.396929 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -35.505 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: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -401.104886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.104886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.513595 (E_RNA) where: Base-Base interactions energy: -269.328 where: short stacking energy: -123.849 Base-Backbone interact. energy: -0.113 local terms energy: -132.072788 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -388.977056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.977056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.190963 (E_RNA) where: Base-Base interactions energy: -272.365 where: short stacking energy: -100.432 Base-Backbone interact. energy: -0.438 local terms energy: -116.388069 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -19.114 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: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -507.419610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.419610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.607745 (E_RNA) where: Base-Base interactions energy: -348.865 where: short stacking energy: -146.527 Base-Backbone interact. energy: -0.252 local terms energy: -158.490317 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -40.666 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: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -498.923332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.923332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.986101 (E_RNA) where: Base-Base interactions energy: -346.818 where: short stacking energy: -146.755 Base-Backbone interact. energy: -0.507 local terms energy: -151.661586 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -45.459 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: 495 Temperature: 1.000000 Total energy: -471.998942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.998942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.266727 (E_RNA) where: Base-Base interactions energy: -322.087 where: short stacking energy: -132.720 Base-Backbone interact. energy: 0.745 local terms energy: -150.924966 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -35.886 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: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -457.757197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.757197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.921338 (E_RNA) where: Base-Base interactions energy: -313.273 where: short stacking energy: -138.767 Base-Backbone interact. energy: -0.048 local terms energy: -144.600611 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -440.301004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.301004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.898998 (E_RNA) where: Base-Base interactions energy: -309.591 where: short stacking energy: -124.506 Base-Backbone interact. energy: -0.484 local terms energy: -130.823648 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -440.000161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.000161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.376700 (E_RNA) where: Base-Base interactions energy: -293.399 where: short stacking energy: -120.832 Base-Backbone interact. energy: -0.069 local terms energy: -146.908001 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -391.360851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.360851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.792695 (E_RNA) where: Base-Base interactions energy: -277.347 where: short stacking energy: -121.280 Base-Backbone interact. energy: -0.339 local terms energy: -114.106461 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -21.683 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: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -415.785768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.785768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.061127 (E_RNA) where: Base-Base interactions energy: -300.463 where: short stacking energy: -122.894 Base-Backbone interact. energy: 1.369 local terms energy: -116.967329 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -390.438645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.438645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.903634 (E_RNA) where: Base-Base interactions energy: -278.478 where: short stacking energy: -122.344 Base-Backbone interact. energy: -0.074 local terms energy: -112.351798 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -390.699772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.699772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.056173 (E_RNA) where: Base-Base interactions energy: -279.059 where: short stacking energy: -113.974 Base-Backbone interact. energy: -0.250 local terms energy: -111.747379 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -30.736 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: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -517.853323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.853323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.142448 (E_RNA) where: Base-Base interactions energy: -364.137 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.076 local terms energy: -153.929530 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -44.093 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: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -503.901433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.901433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.061987 (E_RNA) where: Base-Base interactions energy: -347.410 where: short stacking energy: -144.721 Base-Backbone interact. energy: 0.378 local terms energy: -157.029577 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -39.708 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: 496 Temperature: 1.000000 Total energy: -481.054210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.054210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.256866 (E_RNA) where: Base-Base interactions energy: -326.075 where: short stacking energy: -147.811 Base-Backbone interact. energy: -0.006 local terms energy: -155.175922 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -44.678 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: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -460.678877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.678877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.923655 (E_RNA) where: Base-Base interactions energy: -313.748 where: short stacking energy: -140.288 Base-Backbone interact. energy: -0.681 local terms energy: -146.494629 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -36.271 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: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -452.547847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.547847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.752792 (E_RNA) where: Base-Base interactions energy: -316.540 where: short stacking energy: -149.505 Base-Backbone interact. energy: -0.559 local terms energy: -135.653428 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -33.691 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: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -442.565806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.565806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.894187 (E_RNA) where: Base-Base interactions energy: -300.949 where: short stacking energy: -137.142 Base-Backbone interact. energy: -0.029 local terms energy: -141.915718 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -419.360993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.360993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.756336 (E_RNA) where: Base-Base interactions energy: -282.167 where: short stacking energy: -120.705 Base-Backbone interact. energy: -0.538 local terms energy: -137.051802 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -31.776 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: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -413.166913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.166913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.274079 (E_RNA) where: Base-Base interactions energy: -283.411 where: short stacking energy: -128.659 Base-Backbone interact. energy: -0.164 local terms energy: -130.699667 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -35.356 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: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -383.827302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.827302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.197126 (E_RNA) where: Base-Base interactions energy: -270.854 where: short stacking energy: -109.704 Base-Backbone interact. energy: -0.256 local terms energy: -113.086810 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -26.973 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: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -365.259692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.259692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.967298 (E_RNA) where: Base-Base interactions energy: -249.656 where: short stacking energy: -105.298 Base-Backbone interact. energy: 0.107 local terms energy: -117.419178 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -505.082586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.082586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.245555 (E_RNA) where: Base-Base interactions energy: -350.109 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.259 local terms energy: -154.877703 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -43.284 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: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -492.101929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.101929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.228609 (E_RNA) where: Base-Base interactions energy: -346.348 where: short stacking energy: -128.006 Base-Backbone interact. energy: -1.164 local terms energy: -144.717250 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -34.827 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: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -481.855369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.855369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.010644 (E_RNA) where: Base-Base interactions energy: -324.387 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.010 local terms energy: -157.613571 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -46.314 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: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -444.561931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.561931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.736014 (E_RNA) where: Base-Base interactions energy: -295.932 where: short stacking energy: -123.421 Base-Backbone interact. energy: -0.750 local terms energy: -148.054205 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -34.849 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: 497 Temperature: 1.100000 Total energy: -438.961093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.961093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.239182 (E_RNA) where: Base-Base interactions energy: -289.545 where: short stacking energy: -121.795 Base-Backbone interact. energy: 1.040 local terms energy: -150.734359 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -31.672 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: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -408.609324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.609324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.990501 (E_RNA) where: Base-Base interactions energy: -287.803 where: short stacking energy: -114.845 Base-Backbone interact. energy: 0.601 local terms energy: -121.788548 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -25.234 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: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -428.220336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.220336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.492503 (E_RNA) where: Base-Base interactions energy: -276.668 where: short stacking energy: -126.842 Base-Backbone interact. energy: -0.229 local terms energy: -151.595437 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -42.759 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: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -406.968848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.968848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.286381 (E_RNA) where: Base-Base interactions energy: -270.971 where: short stacking energy: -107.846 Base-Backbone interact. energy: -0.638 local terms energy: -135.676546 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -31.415 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: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -393.629568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.629568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.409538 (E_RNA) where: Base-Base interactions energy: -265.442 where: short stacking energy: -110.813 Base-Backbone interact. energy: -0.180 local terms energy: -128.787229 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -383.758172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.758172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.172100 (E_RNA) where: Base-Base interactions energy: -260.761 where: short stacking energy: -109.674 Base-Backbone interact. energy: -0.356 local terms energy: -123.055092 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -502.323070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.323070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.452971 (E_RNA) where: Base-Base interactions energy: -349.760 where: short stacking energy: -144.806 Base-Backbone interact. energy: -0.988 local terms energy: -151.704788 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -32.924 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: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -485.385617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.385617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.494700 (E_RNA) where: Base-Base interactions energy: -329.158 where: short stacking energy: -127.470 Base-Backbone interact. energy: -0.954 local terms energy: -155.383001 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -34.613 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: 498 Temperature: 1.000000 Total energy: -478.012803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.012803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.017241 (E_RNA) where: Base-Base interactions energy: -330.876 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.036 local terms energy: -147.104508 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -38.728 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: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -462.702176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.702176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.813141 (E_RNA) where: Base-Base interactions energy: -311.867 where: short stacking energy: -131.549 Base-Backbone interact. energy: -0.034 local terms energy: -150.912904 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -40.006 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: 498 Temperature: 1.100000 Total energy: -444.482232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.482232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.531915 (E_RNA) where: Base-Base interactions energy: -297.766 where: short stacking energy: -125.800 Base-Backbone interact. energy: -0.737 local terms energy: -146.028781 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -33.031 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: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -433.373262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.373262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.563433 (E_RNA) where: Base-Base interactions energy: -299.803 where: short stacking energy: -135.934 Base-Backbone interact. energy: -0.015 local terms energy: -133.744902 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -37.745 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: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -433.993286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.993286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.862145 (E_RNA) where: Base-Base interactions energy: -295.704 where: short stacking energy: -124.660 Base-Backbone interact. energy: -0.920 local terms energy: -138.237717 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -419.836424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.836424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.742252 (E_RNA) where: Base-Base interactions energy: -279.611 where: short stacking energy: -125.095 Base-Backbone interact. energy: -0.104 local terms energy: -141.027356 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -41.236 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: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -394.385134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.385134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.535003 (E_RNA) where: Base-Base interactions energy: -269.701 where: short stacking energy: -109.917 Base-Backbone interact. energy: -0.082 local terms energy: -124.752287 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -392.544643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.544643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.104430 (E_RNA) where: Base-Base interactions energy: -271.403 where: short stacking energy: -125.255 Base-Backbone interact. energy: 0.307 local terms energy: -122.008986 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -36.399 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: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -493.957882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.957882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.187901 (E_RNA) where: Base-Base interactions energy: -329.356 where: short stacking energy: -141.223 Base-Backbone interact. energy: -0.992 local terms energy: -163.839944 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -462.225568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.225568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.559607 (E_RNA) where: Base-Base interactions energy: -320.259 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.986 local terms energy: -141.314781 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -468.518507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.518507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.526652 (E_RNA) where: Base-Base interactions energy: -314.747 where: short stacking energy: -139.280 Base-Backbone interact. energy: -0.077 local terms energy: -153.702670 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -47.050 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: 499 Temperature: 1.050000 Total energy: -459.997033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.997033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.206746 (E_RNA) where: Base-Base interactions energy: -303.071 where: short stacking energy: -135.990 Base-Backbone interact. energy: -0.008 local terms energy: -157.127227 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -41.911 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: 499 Temperature: 1.100000 Total energy: -448.381934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.381934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.447202 (E_RNA) where: Base-Base interactions energy: -304.815 where: short stacking energy: -138.413 Base-Backbone interact. energy: -0.087 local terms energy: -143.545992 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -419.938045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.938045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.341266 (E_RNA) where: Base-Base interactions energy: -285.752 where: short stacking energy: -125.523 Base-Backbone interact. energy: 0.801 local terms energy: -135.389815 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -403.492309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.492309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.882793 (E_RNA) where: Base-Base interactions energy: -275.157 where: short stacking energy: -123.443 Base-Backbone interact. energy: 0.044 local terms energy: -128.770314 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -417.964090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.964090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.459113 (E_RNA) where: Base-Base interactions energy: -292.101 where: short stacking energy: -125.149 Base-Backbone interact. energy: -0.021 local terms energy: -126.337136 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -396.796494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.796494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.047226 (E_RNA) where: Base-Base interactions energy: -271.368 where: short stacking energy: -116.563 Base-Backbone interact. energy: 0.496 local terms energy: -126.175140 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -35.688 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: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -403.954720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.954720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.140372 (E_RNA) where: Base-Base interactions energy: -280.678 where: short stacking energy: -120.506 Base-Backbone interact. energy: 0.080 local terms energy: -123.542136 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -30.356 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: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -514.485565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.485565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.708700 (E_RNA) where: Base-Base interactions energy: -351.821 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.673 local terms energy: -162.214648 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -463.378434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.378434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.856506 (E_RNA) where: Base-Base interactions energy: -307.628 where: short stacking energy: -139.926 Base-Backbone interact. energy: -1.517 local terms energy: -154.711311 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -469.744050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.744050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.855191 (E_RNA) where: Base-Base interactions energy: -313.838 where: short stacking energy: -140.533 Base-Backbone interact. energy: -0.473 local terms energy: -155.543446 where: bonds (distance) C4'-P energy: -31.912 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -470.651471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.651471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.900598 (E_RNA) where: Base-Base interactions energy: -312.897 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.908 local terms energy: -157.095355 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -467.153819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.153819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.340049 (E_RNA) where: Base-Base interactions energy: -327.084 where: short stacking energy: -138.169 Base-Backbone interact. energy: -0.854 local terms energy: -139.401755 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -32.463 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: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -416.274004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.274004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.372187 (E_RNA) where: Base-Base interactions energy: -297.502 where: short stacking energy: -127.709 Base-Backbone interact. energy: -0.271 local terms energy: -118.598314 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -34.436 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: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -408.514747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.514747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.841092 (E_RNA) where: Base-Base interactions energy: -277.441 where: short stacking energy: -109.156 Base-Backbone interact. energy: -1.461 local terms energy: -129.938831 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -403.765553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.765553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.000292 (E_RNA) where: Base-Base interactions energy: -291.156 where: short stacking energy: -113.016 Base-Backbone interact. energy: -0.245 local terms energy: -112.599188 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -31.711 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -375.532955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.532955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.199961 (E_RNA) where: Base-Base interactions energy: -254.588 where: short stacking energy: -102.007 Base-Backbone interact. energy: -0.052 local terms energy: -121.560171 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -24.505 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: 500 Temperature: 1.350000 Total energy: -396.149645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.149645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.390650 (E_RNA) where: Base-Base interactions energy: -287.162 where: short stacking energy: -123.781 Base-Backbone interact. energy: -0.405 local terms energy: -108.823903 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -26.910 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: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -500.074073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.074073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.252607 (E_RNA) where: Base-Base interactions energy: -340.440 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.994 local terms energy: -158.818417 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -40.148 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: 501 Temperature: 0.950000 Total energy: -482.449422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.449422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.798682 (E_RNA) where: Base-Base interactions energy: -323.443 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.389 local terms energy: -158.967012 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -47.237 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: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -449.985357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.985357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.360115 (E_RNA) where: Base-Base interactions energy: -305.090 where: short stacking energy: -135.698 Base-Backbone interact. energy: -0.187 local terms energy: -145.082999 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -467.700723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.700723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.021881 (E_RNA) where: Base-Base interactions energy: -333.965 where: short stacking energy: -134.155 Base-Backbone interact. energy: -0.258 local terms energy: -133.798231 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -441.788978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.788978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.011556 (E_RNA) where: Base-Base interactions energy: -302.441 where: short stacking energy: -130.235 Base-Backbone interact. energy: -0.856 local terms energy: -138.713951 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -434.884872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.884872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.057005 (E_RNA) where: Base-Base interactions energy: -297.132 where: short stacking energy: -129.214 Base-Backbone interact. energy: -0.138 local terms energy: -137.786461 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -421.471314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.471314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.694406 (E_RNA) where: Base-Base interactions energy: -278.026 where: short stacking energy: -120.643 Base-Backbone interact. energy: -0.363 local terms energy: -143.305471 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -394.501246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.501246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.169891 (E_RNA) where: Base-Base interactions energy: -270.555 where: short stacking energy: -120.304 Base-Backbone interact. energy: 0.482 local terms energy: -125.096460 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -396.949584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.949584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.230218 (E_RNA) where: Base-Base interactions energy: -277.728 where: short stacking energy: -113.130 Base-Backbone interact. energy: -0.701 local terms energy: -118.801590 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -25.039 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: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -383.061590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.061590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.864384 (E_RNA) where: Base-Base interactions energy: -258.310 where: short stacking energy: -117.458 Base-Backbone interact. energy: 0.867 local terms energy: -126.421327 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 27557211 moves confirmed later: 31328277 all moves confirmed: 58885488 percent of confirmed moves: 7.360686 current total energy: -453.928830 recalc. total energy: -453.928830 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 26038539 moves confirmed later: 29148935 all moves confirmed: 55187474 percent of confirmed moves: 6.898434 current total energy: -427.524159 recalc. total energy: -427.524159 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 26829735 moves confirmed later: 30312237 all moves confirmed: 57141972 percent of confirmed moves: 7.142747 current total energy: -419.465294 recalc. total energy: -419.465294 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 26932949 moves confirmed later: 30427340 all moves confirmed: 57360289 percent of confirmed moves: 7.170036 current total energy: -409.713650 recalc. total energy: -409.713650 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 27872178 moves confirmed later: 31707545 all moves confirmed: 59579723 percent of confirmed moves: 7.447465 current total energy: -384.042773 recalc. total energy: -384.042773 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 26823602 moves confirmed later: 30345509 all moves confirmed: 57169111 percent of confirmed moves: 7.146139 current total energy: -360.162618 recalc. total energy: -360.162618 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 25451539 moves confirmed later: 28355389 all moves confirmed: 53806928 percent of confirmed moves: 6.725866 current total energy: -352.293984 recalc. total energy: -352.293984 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 27634782 moves confirmed later: 31421746 all moves confirmed: 59056528 percent of confirmed moves: 7.382066 current total energy: -353.270060 recalc. total energy: -353.270060 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 28232034 moves confirmed later: 32295424 all moves confirmed: 60527458 percent of confirmed moves: 7.565932 current total energy: -361.177617 recalc. total energy: -361.177617 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 26955852 moves confirmed later: 30490039 all moves confirmed: 57445891 percent of confirmed moves: 7.180736 current total energy: -321.686296 recalc. total energy: -321.686296 out arg RESULTS//1/sa31-683c65de_01 Time of doing 8000000 iterations: 5791.299 seconds