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/G15-57adefd5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15-57adefd5/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................................((((.(((..........))).))))_ nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/G15-57adefd5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15-57adefd5/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................................((((.(((..........))).))))_ nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/G15-57adefd5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15-57adefd5/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................................((((.(((..........))).))))_ nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/G15-57adefd5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15-57adefd5/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................................((((.(((..........))).))))_ nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/G15-57adefd5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15-57adefd5/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................................((((.(((..........))).))))_ nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/G15-57adefd5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15-57adefd5/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................................((((.(((..........))).))))_ nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/G15-57adefd5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15-57adefd5/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................................((((.(((..........))).))))_ nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/G15-57adefd5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15-57adefd5/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................................((((.(((..........))).))))_ nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/G15-57adefd5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15-57adefd5/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................................((((.(((..........))).))))_ nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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/G15-57adefd5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/G15-57adefd5/inputs/seq.fa: 1 curr_seq: _ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACGCACACCAGAGACAAGUAGCCCCCCCAAACGCGGCCACGGAACGCAGCACCUCCAUGGC 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 61 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: 310 n_atoms_counter: 310 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _...................................((((.(((..........))).))))_ nucl1: 42, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 41, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 38, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 37, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 36, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 35, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 60 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 61.000000 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: 182.123038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 182.123038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.368069 (E_RNA) where: Base-Base interactions energy: -4.632 where: short stacking energy: -4.632 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 424.491 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 182.123038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 182.123038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.368069 (E_RNA) where: Base-Base interactions energy: -4.632 where: short stacking energy: -4.632 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 424.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 182.123038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 182.123038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.368069 (E_RNA) where: Base-Base interactions energy: -4.632 where: short stacking energy: -4.632 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 424.491 (S_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: 182.123038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 182.123038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.368069 (E_RNA) where: Base-Base interactions energy: -4.632 where: short stacking energy: -4.632 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 424.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 182.123038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 182.123038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.368069 (E_RNA) where: Base-Base interactions energy: -4.632 where: short stacking energy: -4.632 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 424.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 182.123038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 182.123038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.368069 (E_RNA) where: Base-Base interactions energy: -4.632 where: short stacking energy: -4.632 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 424.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 182.123038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 182.123038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.368069 (E_RNA) where: Base-Base interactions energy: -4.632 where: short stacking energy: -4.632 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 424.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 182.123038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 182.123038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.368069 (E_RNA) where: Base-Base interactions energy: -4.632 where: short stacking energy: -4.632 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 424.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 182.123038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 182.123038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.368069 (E_RNA) where: Base-Base interactions energy: -4.632 where: short stacking energy: -4.632 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 424.491 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 182.123038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 182.123038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.368069 (E_RNA) where: Base-Base interactions energy: -4.632 where: short stacking energy: -4.632 Base-Backbone interact. energy: -0.000 local terms energy: -237.735843 where: bonds (distance) C4'-P energy: -59.266 bonds (distance) P-C4' energy: -55.468 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 424.491 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -408.394860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.394860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.089342 (E_RNA) where: Base-Base interactions energy: -231.941 where: short stacking energy: -153.792 Base-Backbone interact. energy: -0.519 local terms energy: -181.629387 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. 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: -432.460412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.460412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.070196 (E_RNA) where: Base-Base interactions energy: -275.645 where: short stacking energy: -150.817 Base-Backbone interact. energy: -0.080 local terms energy: -165.345564 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -30.191 Dist. restrs. and SS energy: 8.610 (S_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: -447.972603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.972603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.331222 (E_RNA) where: Base-Base interactions energy: -283.629 where: short stacking energy: -149.963 Base-Backbone interact. energy: -1.985 local terms energy: -162.717742 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -32.900 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: 2 Temperature: 1.050000 Total energy: -362.847789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.847789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.686892 (E_RNA) where: Base-Base interactions energy: -205.771 where: short stacking energy: -126.872 Base-Backbone interact. energy: -0.035 local terms energy: -158.880859 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -303.984330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.984330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.692540 (E_RNA) where: Base-Base interactions energy: -181.694 where: short stacking energy: -116.713 Base-Backbone interact. energy: -0.857 local terms energy: -132.142332 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 10.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -306.756708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.756708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.223313 (E_RNA) where: Base-Base interactions energy: -159.590 where: short stacking energy: -97.945 Base-Backbone interact. energy: -0.034 local terms energy: -152.598974 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -17.750 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -246.491806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.491806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.291921 (E_RNA) where: Base-Base interactions energy: -127.364 where: short stacking energy: -91.835 Base-Backbone interact. energy: -0.524 local terms energy: -127.403305 where: bonds (distance) C4'-P energy: -34.993 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 8.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -347.620403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.620403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.931677 (E_RNA) where: Base-Base interactions energy: -208.073 where: short stacking energy: -115.118 Base-Backbone interact. energy: -0.329 local terms energy: -139.528888 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -251.171672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.171672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.981957 (E_RNA) where: Base-Base interactions energy: -137.943 where: short stacking energy: -80.207 Base-Backbone interact. energy: -0.177 local terms energy: -117.861500 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. 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: -276.429669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.429669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.898059 (E_RNA) where: Base-Base interactions energy: -146.026 where: short stacking energy: -76.040 Base-Backbone interact. energy: -0.700 local terms energy: -132.171782 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -12.940 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -409.429484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.429484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.657534 (E_RNA) where: Base-Base interactions energy: -230.849 where: short stacking energy: -146.514 Base-Backbone interact. energy: -1.670 local terms energy: -181.138296 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -464.854028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.854028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.208861 (E_RNA) where: Base-Base interactions energy: -278.185 where: short stacking energy: -162.435 Base-Backbone interact. energy: -1.284 local terms energy: -185.739648 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -450.702792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.702792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.776606 (E_RNA) where: Base-Base interactions energy: -284.552 where: short stacking energy: -148.442 Base-Backbone interact. energy: -0.307 local terms energy: -171.916975 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -369.936496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.936496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.540236 (E_RNA) where: Base-Base interactions energy: -220.298 where: short stacking energy: -109.628 Base-Backbone interact. energy: -1.033 local terms energy: -151.209227 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -350.114792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.114792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.220433 (E_RNA) where: Base-Base interactions energy: -217.674 where: short stacking energy: -114.429 Base-Backbone interact. energy: -0.274 local terms energy: -141.272311 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 9.106 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -354.684376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.684376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.952987 (E_RNA) where: Base-Base interactions energy: -215.727 where: short stacking energy: -131.499 Base-Backbone interact. energy: -1.258 local terms energy: -144.967726 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 7.269 (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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -278.546357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.546357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.815641 (E_RNA) where: Base-Base interactions energy: -160.203 where: short stacking energy: -89.219 Base-Backbone interact. energy: -0.080 local terms energy: -121.532319 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -9.337 Dist. restrs. and SS energy: 3.269 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -379.457086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.457086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.590096 (E_RNA) where: Base-Base interactions energy: -235.200 where: short stacking energy: -123.139 Base-Backbone interact. energy: -0.125 local terms energy: -144.265442 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -269.514893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.514893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.999874 (E_RNA) where: Base-Base interactions energy: -157.405 where: short stacking energy: -99.353 Base-Backbone interact. energy: -0.267 local terms energy: -118.327540 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 6.485 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -303.586314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.586314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.706284 (E_RNA) where: Base-Base interactions energy: -174.072 where: short stacking energy: -89.688 Base-Backbone interact. energy: -0.753 local terms energy: -128.880815 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -10.466 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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -508.549598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.549598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.600878 (E_RNA) where: Base-Base interactions energy: -312.638 where: short stacking energy: -187.388 Base-Backbone interact. energy: -0.127 local terms energy: -195.835958 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -430.602874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.602874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.494722 (E_RNA) where: Base-Base interactions energy: -280.751 where: short stacking energy: -118.387 Base-Backbone interact. energy: -1.314 local terms energy: -153.429715 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 4.892 (S_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: -463.525178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.525178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.829086 (E_RNA) where: Base-Base interactions energy: -276.264 where: short stacking energy: -146.422 Base-Backbone interact. energy: -0.353 local terms energy: -192.212334 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -365.153705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.153705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.279386 (E_RNA) where: Base-Base interactions energy: -198.554 where: short stacking energy: -119.812 Base-Backbone interact. energy: 0.646 local terms energy: -169.371741 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -359.622284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.622284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.620821 (E_RNA) where: Base-Base interactions energy: -205.069 where: short stacking energy: -114.392 Base-Backbone interact. energy: -0.469 local terms energy: -160.082244 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -385.559134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.559134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.238340 (E_RNA) where: Base-Base interactions energy: -235.427 where: short stacking energy: -117.132 Base-Backbone interact. energy: 0.596 local terms energy: -157.407376 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -29.260 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -408.205435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.205435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.563810 (E_RNA) where: Base-Base interactions energy: -247.446 where: short stacking energy: -134.476 Base-Backbone interact. energy: -0.365 local terms energy: -160.752958 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -245.953485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.953485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.500139 (E_RNA) where: Base-Base interactions energy: -137.019 where: short stacking energy: -74.655 Base-Backbone interact. energy: -0.657 local terms energy: -114.824105 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -3.915 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -320.419800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.419800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.684032 (E_RNA) where: Base-Base interactions energy: -190.151 where: short stacking energy: -93.025 Base-Backbone interact. energy: -1.214 local terms energy: -129.318105 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -7.127 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -343.159030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.159030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.298659 (E_RNA) where: Base-Base interactions energy: -200.613 where: short stacking energy: -98.151 Base-Backbone interact. energy: 2.117 local terms energy: -144.801883 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -16.966 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: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -527.550176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.550176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.842161 (E_RNA) where: Base-Base interactions energy: -328.792 where: short stacking energy: -190.089 Base-Backbone interact. energy: 0.250 local terms energy: -199.300758 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -508.693570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.693570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.845496 (E_RNA) where: Base-Base interactions energy: -333.347 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.646 local terms energy: -174.851869 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -28.308 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -433.879730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.879730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.216579 (E_RNA) where: Base-Base interactions energy: -266.303 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.429 local terms energy: -169.483870 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -389.553779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.553779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.368680 (E_RNA) where: Base-Base interactions energy: -227.939 where: short stacking energy: -134.373 Base-Backbone interact. energy: 0.077 local terms energy: -162.506629 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -24.389 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: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -387.410241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.410241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.979326 (E_RNA) where: Base-Base interactions energy: -228.565 where: short stacking energy: -126.798 Base-Backbone interact. energy: 0.040 local terms energy: -159.454928 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -429.170082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.170082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.396718 (E_RNA) where: Base-Base interactions energy: -260.951 where: short stacking energy: -141.365 Base-Backbone interact. energy: -0.365 local terms energy: -168.080575 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -35.856 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: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -350.973438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.973438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.135435 (E_RNA) where: Base-Base interactions energy: -193.528 where: short stacking energy: -111.082 Base-Backbone interact. energy: -0.572 local terms energy: -163.034744 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -363.498338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.498338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.600694 (E_RNA) where: Base-Base interactions energy: -213.693 where: short stacking energy: -114.090 Base-Backbone interact. energy: 0.409 local terms energy: -150.316290 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -249.732949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.732949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.109221 (E_RNA) where: Base-Base interactions energy: -151.693 where: short stacking energy: -68.210 Base-Backbone interact. energy: -0.147 local terms energy: -110.268696 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: 5.891 Dist. restrs. and SS energy: 12.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -348.129166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.129166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.479975 (E_RNA) where: Base-Base interactions energy: -193.624 where: short stacking energy: -102.593 Base-Backbone interact. energy: -0.253 local terms energy: -154.603182 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -17.834 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: 6 Temperature: 0.900000 Total energy: -549.618879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.618879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.714213 (E_RNA) where: Base-Base interactions energy: -372.946 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.285 local terms energy: -176.482992 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -522.699266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.699266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.721134 (E_RNA) where: Base-Base interactions energy: -335.231 where: short stacking energy: -156.423 Base-Backbone interact. energy: 0.408 local terms energy: -187.897773 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -36.036 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: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -429.871200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.871200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.115029 (E_RNA) where: Base-Base interactions energy: -256.101 where: short stacking energy: -143.054 Base-Backbone interact. energy: -0.929 local terms energy: -174.084972 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -401.461995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.461995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.078629 (E_RNA) where: Base-Base interactions energy: -242.239 where: short stacking energy: -123.589 Base-Backbone interact. energy: -0.339 local terms energy: -159.500047 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -26.707 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -444.097713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.097713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.277319 (E_RNA) where: Base-Base interactions energy: -276.489 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.714 local terms energy: -167.074280 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -43.212 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: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -365.969739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.969739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.012994 (E_RNA) where: Base-Base interactions energy: -215.835 where: short stacking energy: -116.001 Base-Backbone interact. energy: -0.586 local terms energy: -149.591349 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -388.451103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.451103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.890965 (E_RNA) where: Base-Base interactions energy: -230.780 where: short stacking energy: -135.001 Base-Backbone interact. energy: 0.634 local terms energy: -158.745602 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -349.827818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.827818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.633183 (E_RNA) where: Base-Base interactions energy: -200.369 where: short stacking energy: -103.910 Base-Backbone interact. energy: -1.420 local terms energy: -153.844202 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 5.805 (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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -346.611447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.611447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.147402 (E_RNA) where: Base-Base interactions energy: -209.654 where: short stacking energy: -111.728 Base-Backbone interact. energy: -0.541 local terms energy: -136.952176 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -19.662 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: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -269.166500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.166500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.847581 (E_RNA) where: Base-Base interactions energy: -147.192 where: short stacking energy: -70.634 Base-Backbone interact. energy: -0.833 local terms energy: -122.822586 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -5.969 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -581.383625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.383625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.696374 (E_RNA) where: Base-Base interactions energy: -377.356 where: short stacking energy: -199.737 Base-Backbone interact. energy: -0.150 local terms energy: -204.190579 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -40.522 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -52.162 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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -544.186094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.186094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.310786 (E_RNA) where: Base-Base interactions energy: -350.321 where: short stacking energy: -195.771 Base-Backbone interact. energy: -0.200 local terms energy: -193.789961 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -49.004 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: 7 Temperature: 1.000000 Total energy: -404.690663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.690663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.577397 (E_RNA) where: Base-Base interactions energy: -246.875 where: short stacking energy: -114.086 Base-Backbone interact. energy: -0.703 local terms energy: -158.998990 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 1.887 (S_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: -465.895091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.895091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.934783 (E_RNA) where: Base-Base interactions energy: -286.467 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.095 local terms energy: -179.372067 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -389.026674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.026674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.562068 (E_RNA) where: Base-Base interactions energy: -248.502 where: short stacking energy: -143.324 Base-Backbone interact. energy: -0.016 local terms energy: -141.044803 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -410.408164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.408164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.644316 (E_RNA) where: Base-Base interactions energy: -251.174 where: short stacking energy: -143.466 Base-Backbone interact. energy: -1.428 local terms energy: -158.041898 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -378.104408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.104408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.176557 (E_RNA) where: Base-Base interactions energy: -227.747 where: short stacking energy: -122.899 Base-Backbone interact. energy: 2.336 local terms energy: -152.765983 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -20.958 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: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -379.007768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.007768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.388847 (E_RNA) where: Base-Base interactions energy: -225.318 where: short stacking energy: -95.492 Base-Backbone interact. energy: -0.636 local terms energy: -153.434924 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -24.137 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: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -295.290860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.290860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.172828 (E_RNA) where: Base-Base interactions energy: -161.220 where: short stacking energy: -92.618 Base-Backbone interact. energy: -1.030 local terms energy: -133.922401 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -10.338 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -246.599821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.599821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.242995 (E_RNA) where: Base-Base interactions energy: -127.136 where: short stacking energy: -59.550 Base-Backbone interact. energy: 0.582 local terms energy: -123.688853 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -4.415 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: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -608.790505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.790505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.843722 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -192.809 Base-Backbone interact. energy: 1.248 local terms energy: -195.727476 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -553.003470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.003470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.017651 (E_RNA) where: Base-Base interactions energy: -357.234 where: short stacking energy: -201.208 Base-Backbone interact. energy: 0.954 local terms energy: -196.737353 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -54.679 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -512.276599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.276599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.360727 (E_RNA) where: Base-Base interactions energy: -306.248 where: short stacking energy: -172.294 Base-Backbone interact. energy: -0.200 local terms energy: -205.912586 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -393.096474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.096474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.090966 (E_RNA) where: Base-Base interactions energy: -235.199 where: short stacking energy: -115.852 Base-Backbone interact. energy: -0.245 local terms energy: -158.646157 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -13.776 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -421.953363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.953363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.351445 (E_RNA) where: Base-Base interactions energy: -253.062 where: short stacking energy: -142.560 Base-Backbone interact. energy: 0.833 local terms energy: -170.121988 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -33.029 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -357.910203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.910203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.040934 (E_RNA) where: Base-Base interactions energy: -231.058 where: short stacking energy: -105.635 Base-Backbone interact. energy: 1.509 local terms energy: -128.491863 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -421.236623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.236623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.565450 (E_RNA) where: Base-Base interactions energy: -256.028 where: short stacking energy: -138.586 Base-Backbone interact. energy: -0.272 local terms energy: -165.265352 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -375.668077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.668077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.698771 (E_RNA) where: Base-Base interactions energy: -217.650 where: short stacking energy: -114.050 Base-Backbone interact. energy: -0.651 local terms energy: -157.397723 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -22.369 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: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -347.473328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.473328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.518543 (E_RNA) where: Base-Base interactions energy: -219.625 where: short stacking energy: -109.392 Base-Backbone interact. energy: -1.350 local terms energy: -126.543618 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -18.901 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: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -273.228270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.228270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.126236 (E_RNA) where: Base-Base interactions energy: -152.958 where: short stacking energy: -62.920 Base-Backbone interact. energy: -1.990 local terms energy: -125.177846 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -619.501250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.501250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.684353 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -194.595 Base-Backbone interact. energy: -0.601 local terms energy: -198.911702 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -534.196483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.196483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.255863 (E_RNA) where: Base-Base interactions energy: -347.986 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.613 local terms energy: -185.657511 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -510.931890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.931890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.007279 (E_RNA) where: Base-Base interactions energy: -322.211 where: short stacking energy: -176.128 Base-Backbone interact. energy: -1.107 local terms energy: -187.689159 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -47.081 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: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -451.926528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.926528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.972151 (E_RNA) where: Base-Base interactions energy: -281.657 where: short stacking energy: -141.213 Base-Backbone interact. energy: -0.389 local terms energy: -169.925981 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -37.806 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: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -345.986496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.986496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.509962 (E_RNA) where: Base-Base interactions energy: -197.761 where: short stacking energy: -121.873 Base-Backbone interact. energy: -0.507 local terms energy: -150.241171 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -41.933 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -18.455 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -383.451570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.451570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.508225 (E_RNA) where: Base-Base interactions energy: -229.772 where: short stacking energy: -114.224 Base-Backbone interact. energy: 1.519 local terms energy: -155.255647 where: bonds (distance) C4'-P energy: -34.600 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -28.403 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: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -407.498990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.498990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.610944 (E_RNA) where: Base-Base interactions energy: -256.926 where: short stacking energy: -136.886 Base-Backbone interact. energy: 0.978 local terms energy: -151.662399 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -33.638 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: 9 Temperature: 1.250000 Total energy: -388.346221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.346221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.351846 (E_RNA) where: Base-Base interactions energy: -243.928 where: short stacking energy: -118.414 Base-Backbone interact. energy: -0.663 local terms energy: -143.761177 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -23.504 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: 9 Temperature: 1.300000 Total energy: -337.472812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.472812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.933279 (E_RNA) where: Base-Base interactions energy: -198.839 where: short stacking energy: -102.333 Base-Backbone interact. energy: 0.142 local terms energy: -139.235862 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -281.713987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.713987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.611126 (E_RNA) where: Base-Base interactions energy: -156.637 where: short stacking energy: -66.118 Base-Backbone interact. energy: -0.463 local terms energy: -126.510985 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 1.897 (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: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -619.288318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.288318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.293453 (E_RNA) where: Base-Base interactions energy: -410.254 where: short stacking energy: -191.061 Base-Backbone interact. energy: -2.368 local terms energy: -206.671465 where: bonds (distance) C4'-P energy: -42.277 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -541.944700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.944700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.192238 (E_RNA) where: Base-Base interactions energy: -357.383 where: short stacking energy: -181.105 Base-Backbone interact. energy: -0.264 local terms energy: -184.544724 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -36.921 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -48.100 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: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -519.667717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.667717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.760657 (E_RNA) where: Base-Base interactions energy: -335.168 where: short stacking energy: -167.267 Base-Backbone interact. energy: -1.672 local terms energy: -182.920583 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -45.745 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: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -498.682678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.682678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.690478 (E_RNA) where: Base-Base interactions energy: -317.740 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.588 local terms energy: -180.363169 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -43.404 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: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -386.658218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.658218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.183765 (E_RNA) where: Base-Base interactions energy: -234.960 where: short stacking energy: -100.446 Base-Backbone interact. energy: 0.758 local terms energy: -152.982014 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -16.940 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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -372.131908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.131908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.282496 (E_RNA) where: Base-Base interactions energy: -248.186 where: short stacking energy: -111.700 Base-Backbone interact. energy: -0.140 local terms energy: -126.956260 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -372.692131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.692131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.113285 (E_RNA) where: Base-Base interactions energy: -235.574 where: short stacking energy: -98.697 Base-Backbone interact. energy: -0.735 local terms energy: -136.804099 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -378.170545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.170545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.351861 (E_RNA) where: Base-Base interactions energy: -220.830 where: short stacking energy: -120.771 Base-Backbone interact. energy: -0.164 local terms energy: -157.357710 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -31.146 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -343.542486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.542486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.804952 (E_RNA) where: Base-Base interactions energy: -207.111 where: short stacking energy: -102.806 Base-Backbone interact. energy: 0.396 local terms energy: -137.090592 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -14.415 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: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -288.594688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.594688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.056418 (E_RNA) where: Base-Base interactions energy: -161.134 where: short stacking energy: -86.621 Base-Backbone interact. energy: -0.210 local terms energy: -129.712730 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -9.881 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -614.420738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.420738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.857873 (E_RNA) where: Base-Base interactions energy: -405.944 where: short stacking energy: -171.666 Base-Backbone interact. energy: -1.773 local terms energy: -207.141036 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -46.323 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: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -603.896822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.896822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.918431 (E_RNA) where: Base-Base interactions energy: -393.531 where: short stacking energy: -192.394 Base-Backbone interact. energy: -1.014 local terms energy: -209.372702 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -53.076 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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -531.378895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.378895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.503358 (E_RNA) where: Base-Base interactions energy: -335.631 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.637 local terms energy: -195.235300 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -43.182 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: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -501.583771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.583771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.660787 (E_RNA) where: Base-Base interactions energy: -323.758 where: short stacking energy: -167.453 Base-Backbone interact. energy: -1.028 local terms energy: -176.874151 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -41.883 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: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -390.003945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.003945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.087142 (E_RNA) where: Base-Base interactions energy: -227.509 where: short stacking energy: -127.296 Base-Backbone interact. energy: -0.716 local terms energy: -161.862709 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -409.077154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.077154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.255177 (E_RNA) where: Base-Base interactions energy: -249.132 where: short stacking energy: -139.568 Base-Backbone interact. energy: -0.699 local terms energy: -159.424122 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -369.052216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.052216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.143127 (E_RNA) where: Base-Base interactions energy: -230.866 where: short stacking energy: -98.489 Base-Backbone interact. energy: 0.333 local terms energy: -142.609849 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: 4.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -464.794880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.794880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.838195 (E_RNA) where: Base-Base interactions energy: -318.491 where: short stacking energy: -127.836 Base-Backbone interact. energy: -0.388 local terms energy: -145.959191 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -37.076 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -26.955 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: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -361.057799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.057799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.298044 (E_RNA) where: Base-Base interactions energy: -206.150 where: short stacking energy: -101.209 Base-Backbone interact. energy: 1.253 local terms energy: -156.401613 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -22.035 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -271.303694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.303694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.364147 (E_RNA) where: Base-Base interactions energy: -152.910 where: short stacking energy: -76.845 Base-Backbone interact. energy: 4.039 local terms energy: -124.492750 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -10.269 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -610.145160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.145160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.500105 (E_RNA) where: Base-Base interactions energy: -403.406 where: short stacking energy: -206.763 Base-Backbone interact. energy: -0.551 local terms energy: -206.543465 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -60.426 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -595.727725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.727725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.127650 (E_RNA) where: Base-Base interactions energy: -399.560 where: short stacking energy: -178.558 Base-Backbone interact. energy: -2.085 local terms energy: -194.482714 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -522.679454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.679454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.135417 (E_RNA) where: Base-Base interactions energy: -336.112 where: short stacking energy: -172.428 Base-Backbone interact. energy: -0.049 local terms energy: -186.975252 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -43.260 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: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -533.474710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.474710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.774612 (E_RNA) where: Base-Base interactions energy: -340.775 where: short stacking energy: -172.141 Base-Backbone interact. energy: 1.833 local terms energy: -194.832394 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -40.425 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -47.019 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: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -391.939080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.939080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.969006 (E_RNA) where: Base-Base interactions energy: -218.873 where: short stacking energy: -112.369 Base-Backbone interact. energy: -0.339 local terms energy: -173.757112 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -394.863550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.863550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.877045 (E_RNA) where: Base-Base interactions energy: -229.054 where: short stacking energy: -116.737 Base-Backbone interact. energy: -1.074 local terms energy: -164.748641 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -25.571 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -478.520592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.520592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.659324 (E_RNA) where: Base-Base interactions energy: -308.499 where: short stacking energy: -146.141 Base-Backbone interact. energy: -0.562 local terms energy: -169.598080 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -46.439 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -310.171379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.171379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.457616 (E_RNA) where: Base-Base interactions energy: -161.488 where: short stacking energy: -86.706 Base-Backbone interact. energy: -1.716 local terms energy: -148.254164 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -363.582631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.582631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.643645 (E_RNA) where: Base-Base interactions energy: -217.259 where: short stacking energy: -124.966 Base-Backbone interact. energy: -0.590 local terms energy: -145.794921 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -17.901 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: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -305.559615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.559615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.863519 (E_RNA) where: Base-Base interactions energy: -189.654 where: short stacking energy: -99.299 Base-Backbone interact. energy: -0.166 local terms energy: -116.043399 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -13.129 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: 13 Temperature: 0.900000 Total energy: -597.467732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.467732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.476391 (E_RNA) where: Base-Base interactions energy: -388.965 where: short stacking energy: -194.285 Base-Backbone interact. energy: 0.406 local terms energy: -208.917384 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -52.773 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: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -576.275797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.275797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.483521 (E_RNA) where: Base-Base interactions energy: -388.527 where: short stacking energy: -195.355 Base-Backbone interact. energy: 0.406 local terms energy: -188.362469 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -542.060167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.060167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.140227 (E_RNA) where: Base-Base interactions energy: -359.889 where: short stacking energy: -155.653 Base-Backbone interact. energy: 0.507 local terms energy: -182.758709 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -42.690 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -530.003720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.003720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.040905 (E_RNA) where: Base-Base interactions energy: -332.656 where: short stacking energy: -170.146 Base-Backbone interact. energy: 0.077 local terms energy: -197.462113 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -417.865440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.865440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.202581 (E_RNA) where: Base-Base interactions energy: -262.142 where: short stacking energy: -120.817 Base-Backbone interact. energy: 1.692 local terms energy: -157.752646 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -40.031 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -463.972786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.972786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.972786 (E_RNA) where: Base-Base interactions energy: -298.921 where: short stacking energy: -131.896 Base-Backbone interact. energy: -0.442 local terms energy: -164.609234 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -29.211 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: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -377.602818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.602818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.622936 (E_RNA) where: Base-Base interactions energy: -235.043 where: short stacking energy: -129.611 Base-Backbone interact. energy: -1.922 local terms energy: -140.657966 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -25.914 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: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -350.838727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.838727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.910850 (E_RNA) where: Base-Base interactions energy: -207.365 where: short stacking energy: -113.167 Base-Backbone interact. energy: -0.493 local terms energy: -143.052729 where: bonds (distance) C4'-P energy: -34.805 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -36.871 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -22.859 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: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -292.590257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.590257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.702960 (E_RNA) where: Base-Base interactions energy: -161.811 where: short stacking energy: -77.487 Base-Backbone interact. energy: -1.284 local terms energy: -129.608177 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -316.577450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.577450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.226462 (E_RNA) where: Base-Base interactions energy: -182.675 where: short stacking energy: -85.322 Base-Backbone interact. energy: -0.534 local terms energy: -137.016736 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -11.361 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: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -597.869548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.869548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.976821 (E_RNA) where: Base-Base interactions energy: -391.176 where: short stacking energy: -201.696 Base-Backbone interact. energy: -0.768 local terms energy: -206.032652 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -54.106 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: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -591.847175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.847175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.993829 (E_RNA) where: Base-Base interactions energy: -406.578 where: short stacking energy: -189.610 Base-Backbone interact. energy: -1.359 local terms energy: -184.057078 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -46.102 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: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -546.899727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.899727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.410209 (E_RNA) where: Base-Base interactions energy: -378.647 where: short stacking energy: -184.257 Base-Backbone interact. energy: -0.230 local terms energy: -168.533712 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -509.037393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.037393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.097465 (E_RNA) where: Base-Base interactions energy: -328.769 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.544 local terms energy: -179.784695 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -40.611 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -29.969 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: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -461.842690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.842690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.893698 (E_RNA) where: Base-Base interactions energy: -286.770 where: short stacking energy: -146.240 Base-Backbone interact. energy: -0.789 local terms energy: -174.334498 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -28.837 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: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -359.417833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.417833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.010173 (E_RNA) where: Base-Base interactions energy: -217.838 where: short stacking energy: -112.170 Base-Backbone interact. energy: -0.950 local terms energy: -141.223105 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -17.390 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -389.292448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.292448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.299621 (E_RNA) where: Base-Base interactions energy: -235.642 where: short stacking energy: -127.841 Base-Backbone interact. energy: -0.086 local terms energy: -153.571613 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -28.155 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: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -377.109589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.109589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.346234 (E_RNA) where: Base-Base interactions energy: -212.511 where: short stacking energy: -120.032 Base-Backbone interact. energy: -0.635 local terms energy: -164.199845 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -23.128 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: 14 Temperature: 1.300000 Total energy: -383.640972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.640972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.225028 (E_RNA) where: Base-Base interactions energy: -232.966 where: short stacking energy: -117.387 Base-Backbone interact. energy: 1.416 local terms energy: -152.674814 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -24.466 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: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -315.946608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.946608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.110330 (E_RNA) where: Base-Base interactions energy: -188.524 where: short stacking energy: -95.544 Base-Backbone interact. energy: 1.218 local terms energy: -128.803660 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -15.835 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: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -593.430257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.430257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.766406 (E_RNA) where: Base-Base interactions energy: -386.674 where: short stacking energy: -211.509 Base-Backbone interact. energy: 1.143 local terms energy: -208.235463 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -52.397 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: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -587.935962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.935962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.460383 (E_RNA) where: Base-Base interactions energy: -381.377 where: short stacking energy: -174.733 Base-Backbone interact. energy: -1.626 local terms energy: -205.457141 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -40.094 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -51.981 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: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -527.155017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.155017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.338797 (E_RNA) where: Base-Base interactions energy: -333.791 where: short stacking energy: -178.624 Base-Backbone interact. energy: -0.203 local terms energy: -193.345419 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -51.026 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: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -524.587268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.587268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.743382 (E_RNA) where: Base-Base interactions energy: -345.741 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.848 local terms energy: -178.153949 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -497.265217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.265217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.818908 (E_RNA) where: Base-Base interactions energy: -306.624 where: short stacking energy: -174.119 Base-Backbone interact. energy: -0.754 local terms energy: -190.440873 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -46.571 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: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -448.483987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.483987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.911839 (E_RNA) where: Base-Base interactions energy: -276.830 where: short stacking energy: -153.102 Base-Backbone interact. energy: -0.563 local terms energy: -171.518724 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -376.306781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.306781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.591155 (E_RNA) where: Base-Base interactions energy: -231.467 where: short stacking energy: -114.528 Base-Backbone interact. energy: 0.067 local terms energy: -145.190599 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -40.888 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -16.810 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: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -389.280146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.280146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.308703 (E_RNA) where: Base-Base interactions energy: -241.265 where: short stacking energy: -105.512 Base-Backbone interact. energy: 2.203 local terms energy: -150.247600 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -38.791 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -19.510 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: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -375.216072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.216072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.519392 (E_RNA) where: Base-Base interactions energy: -207.508 where: short stacking energy: -116.355 Base-Backbone interact. energy: 0.066 local terms energy: -168.077217 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -26.873 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: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -321.809068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.809068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.963234 (E_RNA) where: Base-Base interactions energy: -190.222 where: short stacking energy: -91.035 Base-Backbone interact. energy: 1.946 local terms energy: -133.687558 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -15.262 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: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -617.519822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.519822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.519822 (E_RNA) where: Base-Base interactions energy: -408.212 where: short stacking energy: -198.093 Base-Backbone interact. energy: -0.619 local terms energy: -208.689028 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -49.879 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: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -589.556830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.556830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.614709 (E_RNA) where: Base-Base interactions energy: -391.310 where: short stacking energy: -180.345 Base-Backbone interact. energy: -0.225 local terms energy: -198.079419 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -551.967409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.967409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.031685 (E_RNA) where: Base-Base interactions energy: -350.887 where: short stacking energy: -181.846 Base-Backbone interact. energy: -1.259 local terms energy: -199.886130 where: bonds (distance) C4'-P energy: -46.938 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -520.999363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.999363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.396944 (E_RNA) where: Base-Base interactions energy: -349.926 where: short stacking energy: -168.727 Base-Backbone interact. energy: -0.903 local terms energy: -170.567971 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -41.689 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: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -503.568396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.568396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.708634 (E_RNA) where: Base-Base interactions energy: -312.233 where: short stacking energy: -149.362 Base-Backbone interact. energy: -0.303 local terms energy: -191.173184 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -44.512 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: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -416.573305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.573305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.442455 (E_RNA) where: Base-Base interactions energy: -247.422 where: short stacking energy: -132.640 Base-Backbone interact. energy: -0.563 local terms energy: -169.457844 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -34.423 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: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -397.969986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.969986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.396344 (E_RNA) where: Base-Base interactions energy: -244.786 where: short stacking energy: -122.704 Base-Backbone interact. energy: 2.485 local terms energy: -156.095406 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -41.033 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -21.534 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: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -355.098618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.098618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.760848 (E_RNA) where: Base-Base interactions energy: -226.224 where: short stacking energy: -113.909 Base-Backbone interact. energy: 0.593 local terms energy: -130.130299 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -341.988462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.988462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.025084 (E_RNA) where: Base-Base interactions energy: -217.278 where: short stacking energy: -115.167 Base-Backbone interact. energy: 2.394 local terms energy: -127.141588 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -16.935 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: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -363.653268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.653268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.653268 (E_RNA) where: Base-Base interactions energy: -212.123 where: short stacking energy: -117.638 Base-Backbone interact. energy: -0.694 local terms energy: -150.836674 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -30.256 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: 1, replica: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -595.729963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.729963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.732451 (E_RNA) where: Base-Base interactions energy: -393.969 where: short stacking energy: -195.004 Base-Backbone interact. energy: -0.376 local terms energy: -201.388232 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -45.867 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: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -577.945872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.095691 (E_RNA) where: Base-Base interactions energy: -381.825 where: short stacking energy: -186.412 Base-Backbone interact. energy: -0.141 local terms energy: -196.129663 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -51.141 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: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -516.809727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.809727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.047184 (E_RNA) where: Base-Base interactions energy: -326.494 where: short stacking energy: -175.663 Base-Backbone interact. energy: 0.130 local terms energy: -190.683845 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -43.682 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: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -534.368096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.368096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.669091 (E_RNA) where: Base-Base interactions energy: -343.162 where: short stacking energy: -165.137 Base-Backbone interact. energy: 0.218 local terms energy: -191.725340 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -41.908 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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -498.074922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.074922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.123704 (E_RNA) where: Base-Base interactions energy: -335.683 where: short stacking energy: -137.390 Base-Backbone interact. energy: -0.471 local terms energy: -161.970081 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -30.790 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: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -440.054148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.054148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.054148 (E_RNA) where: Base-Base interactions energy: -260.840 where: short stacking energy: -142.263 Base-Backbone interact. energy: 1.206 local terms energy: -180.419937 where: bonds (distance) C4'-P energy: -40.465 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -32.832 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: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -378.431629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.431629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.555854 (E_RNA) where: Base-Base interactions energy: -230.677 where: short stacking energy: -125.484 Base-Backbone interact. energy: 0.831 local terms energy: -148.709674 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -20.168 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: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -362.654276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.654276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.883321 (E_RNA) where: Base-Base interactions energy: -216.856 where: short stacking energy: -100.872 Base-Backbone interact. energy: 2.901 local terms energy: -148.928282 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -18.991 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: 17 Temperature: 1.300000 Total energy: -342.944355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.944355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.190281 (E_RNA) where: Base-Base interactions energy: -213.530 where: short stacking energy: -96.949 Base-Backbone interact. energy: 0.057 local terms energy: -129.717191 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -15.322 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: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -359.671153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.671153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.840363 (E_RNA) where: Base-Base interactions energy: -204.079 where: short stacking energy: -105.196 Base-Backbone interact. energy: -1.649 local terms energy: -154.112423 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -27.521 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: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -602.193381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.360501 (E_RNA) where: Base-Base interactions energy: -400.310 where: short stacking energy: -190.315 Base-Backbone interact. energy: 0.223 local terms energy: -202.273562 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -51.764 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: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -596.344878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.344878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.424278 (E_RNA) where: Base-Base interactions energy: -386.399 where: short stacking energy: -187.319 Base-Backbone interact. energy: -0.235 local terms energy: -209.790316 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -54.104 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -519.806157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.806157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.938340 (E_RNA) where: Base-Base interactions energy: -326.838 where: short stacking energy: -163.157 Base-Backbone interact. energy: -0.419 local terms energy: -192.681714 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -43.236 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: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -518.102286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.102286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.467670 (E_RNA) where: Base-Base interactions energy: -342.377 where: short stacking energy: -169.257 Base-Backbone interact. energy: 0.250 local terms energy: -176.341083 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -521.575514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.575514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.666142 (E_RNA) where: Base-Base interactions energy: -338.355 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.835 local terms energy: -182.476383 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -461.998452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.998452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.122308 (E_RNA) where: Base-Base interactions energy: -294.196 where: short stacking energy: -154.043 Base-Backbone interact. energy: -1.040 local terms energy: -166.886663 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -376.892175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.892175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.929360 (E_RNA) where: Base-Base interactions energy: -224.802 where: short stacking energy: -109.868 Base-Backbone interact. energy: -1.379 local terms energy: -150.748360 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -20.004 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -387.582964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.582964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.635373 (E_RNA) where: Base-Base interactions energy: -220.131 where: short stacking energy: -118.999 Base-Backbone interact. energy: 0.464 local terms energy: -167.968542 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -26.853 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: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -341.906266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.906266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.308240 (E_RNA) where: Base-Base interactions energy: -203.991 where: short stacking energy: -113.223 Base-Backbone interact. energy: -0.777 local terms energy: -137.541137 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -24.445 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: 18 Temperature: 1.350000 Total energy: -320.473631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.473631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.628531 (E_RNA) where: Base-Base interactions energy: -188.602 where: short stacking energy: -82.296 Base-Backbone interact. energy: 1.489 local terms energy: -133.515278 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -14.322 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -630.761828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.761828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.815698 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -194.941 Base-Backbone interact. energy: -0.076 local terms energy: -201.008291 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -51.661 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: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -594.811183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.811183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.700210 (E_RNA) where: Base-Base interactions energy: -397.258 where: short stacking energy: -194.897 Base-Backbone interact. energy: -0.391 local terms energy: -198.050835 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -46.596 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: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -542.438771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.438771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.864026 (E_RNA) where: Base-Base interactions energy: -349.056 where: short stacking energy: -186.333 Base-Backbone interact. energy: -0.187 local terms energy: -193.620996 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -495.503050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.503050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.595480 (E_RNA) where: Base-Base interactions energy: -321.687 where: short stacking energy: -155.872 Base-Backbone interact. energy: 0.101 local terms energy: -174.009357 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -468.222609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.222609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.330057 (E_RNA) where: Base-Base interactions energy: -308.837 where: short stacking energy: -135.942 Base-Backbone interact. energy: 0.185 local terms energy: -159.678587 where: bonds (distance) C4'-P energy: -37.684 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -463.664378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.664378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.954846 (E_RNA) where: Base-Base interactions energy: -287.693 where: short stacking energy: -139.128 Base-Backbone interact. energy: 2.454 local terms energy: -178.715958 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -34.042 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: 19 Temperature: 1.200000 Total energy: -398.053271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.053271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.195909 (E_RNA) where: Base-Base interactions energy: -232.565 where: short stacking energy: -126.876 Base-Backbone interact. energy: -0.475 local terms energy: -165.156158 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -22.777 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: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -360.998891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.998891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.375482 (E_RNA) where: Base-Base interactions energy: -204.226 where: short stacking energy: -113.031 Base-Backbone interact. energy: -0.528 local terms energy: -156.622009 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -22.933 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: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -394.579896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.579896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.742148 (E_RNA) where: Base-Base interactions energy: -249.832 where: short stacking energy: -138.492 Base-Backbone interact. energy: -0.140 local terms energy: -144.770370 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -32.166 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: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -293.919847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.919847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.766456 (E_RNA) where: Base-Base interactions energy: -177.227 where: short stacking energy: -90.309 Base-Backbone interact. energy: 0.083 local terms energy: -117.622975 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -12.830 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -623.838315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.838315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.067902 (E_RNA) where: Base-Base interactions energy: -411.245 where: short stacking energy: -188.589 Base-Backbone interact. energy: 1.457 local terms energy: -214.279966 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -53.579 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -595.774660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.774660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.829100 (E_RNA) where: Base-Base interactions energy: -394.023 where: short stacking energy: -175.871 Base-Backbone interact. energy: -1.273 local terms energy: -200.533487 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -553.773528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.773528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.984450 (E_RNA) where: Base-Base interactions energy: -354.494 where: short stacking energy: -183.122 Base-Backbone interact. energy: -0.568 local terms energy: -198.922685 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -533.762124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.762124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.854356 (E_RNA) where: Base-Base interactions energy: -345.070 where: short stacking energy: -189.039 Base-Backbone interact. energy: -0.699 local terms energy: -188.085588 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.917 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: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -473.611463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.611463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.640424 (E_RNA) where: Base-Base interactions energy: -296.481 where: short stacking energy: -142.289 Base-Backbone interact. energy: -0.282 local terms energy: -176.877287 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -33.876 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: 20 Temperature: 1.150000 Total energy: -475.246556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.246556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.345289 (E_RNA) where: Base-Base interactions energy: -311.309 where: short stacking energy: -144.084 Base-Backbone interact. energy: -0.717 local terms energy: -163.319355 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -366.676964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.676964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.866406 (E_RNA) where: Base-Base interactions energy: -223.669 where: short stacking energy: -133.164 Base-Backbone interact. energy: -0.374 local terms energy: -142.822824 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -22.249 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: 20 Temperature: 1.250000 Total energy: -349.199816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.199816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.282817 (E_RNA) where: Base-Base interactions energy: -201.444 where: short stacking energy: -111.552 Base-Backbone interact. energy: 0.080 local terms energy: -147.919456 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -20.938 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: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -346.951214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.951214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.054109 (E_RNA) where: Base-Base interactions energy: -206.620 where: short stacking energy: -113.591 Base-Backbone interact. energy: -0.312 local terms energy: -140.122842 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -30.919 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -275.030845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.030845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.079164 (E_RNA) where: Base-Base interactions energy: -157.175 where: short stacking energy: -65.010 Base-Backbone interact. energy: -0.425 local terms energy: -117.479745 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -3.581 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: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -616.207413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.207413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.290611 (E_RNA) where: Base-Base interactions energy: -420.853 where: short stacking energy: -191.582 Base-Backbone interact. energy: -0.115 local terms energy: -195.321841 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -613.227794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.227794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.275631 (E_RNA) where: Base-Base interactions energy: -419.101 where: short stacking energy: -188.247 Base-Backbone interact. energy: -0.475 local terms energy: -193.700083 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -47.370 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: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -550.818293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.818293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.246798 (E_RNA) where: Base-Base interactions energy: -357.868 where: short stacking energy: -181.842 Base-Backbone interact. energy: -1.243 local terms energy: -192.135515 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -45.346 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: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -502.362685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.362685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.544456 (E_RNA) where: Base-Base interactions energy: -313.700 where: short stacking energy: -165.280 Base-Backbone interact. energy: -1.408 local terms energy: -187.435962 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -45.570 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -513.697252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.697252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.773854 (E_RNA) where: Base-Base interactions energy: -326.124 where: short stacking energy: -155.574 Base-Backbone interact. energy: 1.387 local terms energy: -189.036718 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -38.717 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: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -487.399215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.399215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.516757 (E_RNA) where: Base-Base interactions energy: -310.621 where: short stacking energy: -145.750 Base-Backbone interact. energy: -0.087 local terms energy: -176.808228 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -371.768305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.768305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.884092 (E_RNA) where: Base-Base interactions energy: -227.569 where: short stacking energy: -112.432 Base-Backbone interact. energy: -0.863 local terms energy: -143.451591 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -20.254 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: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -348.946715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.946715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.963932 (E_RNA) where: Base-Base interactions energy: -202.573 where: short stacking energy: -104.643 Base-Backbone interact. energy: -0.331 local terms energy: -146.060594 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -23.530 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: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -347.381741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.381741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.646967 (E_RNA) where: Base-Base interactions energy: -215.267 where: short stacking energy: -102.989 Base-Backbone interact. energy: 0.225 local terms energy: -132.605000 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -300.909858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.909858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.415055 (E_RNA) where: Base-Base interactions energy: -180.880 where: short stacking energy: -90.001 Base-Backbone interact. energy: -1.314 local terms energy: -119.221102 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -5.563 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: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -641.866211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.866211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.101609 (E_RNA) where: Base-Base interactions energy: -430.958 where: short stacking energy: -205.452 Base-Backbone interact. energy: -0.309 local terms energy: -210.835192 where: bonds (distance) C4'-P energy: -34.883 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -58.507 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -616.086396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.086396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.284014 (E_RNA) where: Base-Base interactions energy: -410.707 where: short stacking energy: -191.789 Base-Backbone interact. energy: -0.422 local terms energy: -205.155715 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -55.386 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -559.313331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.313331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.331542 (E_RNA) where: Base-Base interactions energy: -355.909 where: short stacking energy: -190.301 Base-Backbone interact. energy: -0.109 local terms energy: -203.313774 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -493.073372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.073372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.090862 (E_RNA) where: Base-Base interactions energy: -319.188 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.296 local terms energy: -173.606346 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -35.179 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: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -512.316372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.316372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.436590 (E_RNA) where: Base-Base interactions energy: -338.721 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.456 local terms energy: -173.259403 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -38.095 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -42.205 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: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -477.490441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.490441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.899556 (E_RNA) where: Base-Base interactions energy: -310.216 where: short stacking energy: -151.891 Base-Backbone interact. energy: -0.175 local terms energy: -167.507842 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -415.944790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.944790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.218213 (E_RNA) where: Base-Base interactions energy: -259.430 where: short stacking energy: -139.775 Base-Backbone interact. energy: -0.456 local terms energy: -156.332500 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -394.962955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.962955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.032763 (E_RNA) where: Base-Base interactions energy: -233.476 where: short stacking energy: -135.717 Base-Backbone interact. energy: -0.256 local terms energy: -161.300702 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -38.995 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: 22 Temperature: 1.300000 Total energy: -370.316905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.316905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.550146 (E_RNA) where: Base-Base interactions energy: -224.462 where: short stacking energy: -136.231 Base-Backbone interact. energy: -0.133 local terms energy: -145.955352 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -310.490721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.490721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.608625 (E_RNA) where: Base-Base interactions energy: -183.359 where: short stacking energy: -88.418 Base-Backbone interact. energy: 1.651 local terms energy: -128.900276 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -8.157 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: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -651.523123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.523123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.824014 (E_RNA) where: Base-Base interactions energy: -427.419 where: short stacking energy: -199.905 Base-Backbone interact. energy: -0.207 local terms energy: -224.197472 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -62.625 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: 23 Temperature: 0.950000 Total energy: -572.141384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.141384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.281549 (E_RNA) where: Base-Base interactions energy: -381.417 where: short stacking energy: -195.794 Base-Backbone interact. energy: -0.466 local terms energy: -190.398900 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.294 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: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -574.801239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.801239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.841461 (E_RNA) where: Base-Base interactions energy: -396.744 where: short stacking energy: -172.790 Base-Backbone interact. energy: -0.903 local terms energy: -177.194379 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -544.512123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.512123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.538192 (E_RNA) where: Base-Base interactions energy: -347.951 where: short stacking energy: -174.382 Base-Backbone interact. energy: -0.567 local terms energy: -196.020142 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -483.843383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.843383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.998632 (E_RNA) where: Base-Base interactions energy: -310.503 where: short stacking energy: -144.702 Base-Backbone interact. energy: -1.005 local terms energy: -172.491141 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -27.690 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: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -452.193966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.193966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.268884 (E_RNA) where: Base-Base interactions energy: -297.736 where: short stacking energy: -137.028 Base-Backbone interact. energy: -0.396 local terms energy: -154.136358 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -25.848 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: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -382.453024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.453024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.854082 (E_RNA) where: Base-Base interactions energy: -235.406 where: short stacking energy: -113.480 Base-Backbone interact. energy: -0.467 local terms energy: -146.981459 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -32.934 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: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -361.415565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.415565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.524255 (E_RNA) where: Base-Base interactions energy: -216.272 where: short stacking energy: -111.116 Base-Backbone interact. energy: 0.036 local terms energy: -145.288036 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -23.867 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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -358.113226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.113226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.185684 (E_RNA) where: Base-Base interactions energy: -209.741 where: short stacking energy: -114.525 Base-Backbone interact. energy: -0.211 local terms energy: -148.233662 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -20.347 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: 23 Temperature: 1.350000 Total energy: -342.488532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.488532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.629140 (E_RNA) where: Base-Base interactions energy: -216.780 where: short stacking energy: -117.340 Base-Backbone interact. energy: -0.308 local terms energy: -125.540844 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -17.526 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: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -676.681443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.681443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.757491 (E_RNA) where: Base-Base interactions energy: -441.793 where: short stacking energy: -214.473 Base-Backbone interact. energy: 1.069 local terms energy: -236.033598 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -65.798 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: 24 Temperature: 0.950000 Total energy: -588.019861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.019861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.146628 (E_RNA) where: Base-Base interactions energy: -375.534 where: short stacking energy: -197.168 Base-Backbone interact. energy: -0.640 local terms energy: -211.973332 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -45.808 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -53.209 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -597.438035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.438035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.775584 (E_RNA) where: Base-Base interactions energy: -394.714 where: short stacking energy: -179.380 Base-Backbone interact. energy: 1.506 local terms energy: -204.567743 where: bonds (distance) C4'-P energy: -43.242 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -536.713478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.713478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.040980 (E_RNA) where: Base-Base interactions energy: -346.060 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.653 local terms energy: -190.328114 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -44.714 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: 24 Temperature: 1.100000 Total energy: -496.403289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.403289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.480165 (E_RNA) where: Base-Base interactions energy: -321.109 where: short stacking energy: -149.246 Base-Backbone interact. energy: -0.966 local terms energy: -174.405035 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -27.696 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: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -457.242014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.242014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.344004 (E_RNA) where: Base-Base interactions energy: -298.621 where: short stacking energy: -150.610 Base-Backbone interact. energy: 0.458 local terms energy: -159.181772 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -396.332384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.332384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.384647 (E_RNA) where: Base-Base interactions energy: -243.662 where: short stacking energy: -127.519 Base-Backbone interact. energy: 2.558 local terms energy: -155.279969 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -40.538 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -27.998 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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -357.702583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.702583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.739234 (E_RNA) where: Base-Base interactions energy: -214.214 where: short stacking energy: -121.714 Base-Backbone interact. energy: 1.351 local terms energy: -144.875869 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -23.292 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: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -378.135937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.135937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.299656 (E_RNA) where: Base-Base interactions energy: -223.648 where: short stacking energy: -119.124 Base-Backbone interact. energy: -0.341 local terms energy: -154.310151 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -29.551 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: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -344.411996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.411996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.445426 (E_RNA) where: Base-Base interactions energy: -199.039 where: short stacking energy: -102.500 Base-Backbone interact. energy: -0.571 local terms energy: -144.835461 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -18.045 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: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -677.876827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.876827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.052213 (E_RNA) where: Base-Base interactions energy: -455.069 where: short stacking energy: -233.969 Base-Backbone interact. energy: -0.448 local terms energy: -222.536092 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -68.325 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -627.751383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.751383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.849094 (E_RNA) where: Base-Base interactions energy: -432.321 where: short stacking energy: -202.774 Base-Backbone interact. energy: -0.460 local terms energy: -195.067686 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -50.188 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: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -561.271545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.271545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.697057 (E_RNA) where: Base-Base interactions energy: -360.307 where: short stacking energy: -179.925 Base-Backbone interact. energy: -0.247 local terms energy: -201.142611 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -50.541 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: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -570.167085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.167085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.249804 (E_RNA) where: Base-Base interactions energy: -373.309 where: short stacking energy: -178.258 Base-Backbone interact. energy: -0.298 local terms energy: -196.642602 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -40.176 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -51.851 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: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -469.025801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.025801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.123555 (E_RNA) where: Base-Base interactions energy: -293.486 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.572 local terms energy: -175.065799 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -39.548 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: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -488.892717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.892717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.895164 (E_RNA) where: Base-Base interactions energy: -334.378 where: short stacking energy: -171.931 Base-Backbone interact. energy: -0.261 local terms energy: -154.256083 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -34.047 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: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -392.784091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.784091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.069904 (E_RNA) where: Base-Base interactions energy: -242.934 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.296 local terms energy: -149.840486 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -22.606 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: 25 Temperature: 1.250000 Total energy: -368.693879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.693879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.861900 (E_RNA) where: Base-Base interactions energy: -206.426 where: short stacking energy: -109.708 Base-Backbone interact. energy: 0.678 local terms energy: -163.114651 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -26.453 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: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -364.571878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.571878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.599389 (E_RNA) where: Base-Base interactions energy: -228.226 where: short stacking energy: -113.614 Base-Backbone interact. energy: -0.450 local terms energy: -135.923731 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -345.178096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.178096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.518295 (E_RNA) where: Base-Base interactions energy: -198.713 where: short stacking energy: -105.069 Base-Backbone interact. energy: -0.576 local terms energy: -146.228600 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -674.611104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.611104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.623831 (E_RNA) where: Base-Base interactions energy: -458.261 where: short stacking energy: -230.732 Base-Backbone interact. energy: -0.215 local terms energy: -216.147926 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -58.575 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -613.527841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.527841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.779033 (E_RNA) where: Base-Base interactions energy: -412.891 where: short stacking energy: -192.758 Base-Backbone interact. energy: 2.558 local terms energy: -203.445318 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -47.764 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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -557.712402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.712402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.029277 (E_RNA) where: Base-Base interactions energy: -357.733 where: short stacking energy: -184.177 Base-Backbone interact. energy: -1.059 local terms energy: -199.237590 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -48.722 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: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -585.336675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.336675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.543822 (E_RNA) where: Base-Base interactions energy: -384.380 where: short stacking energy: -190.902 Base-Backbone interact. energy: -0.734 local terms energy: -200.430030 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -50.975 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: 26 Temperature: 1.100000 Total energy: -490.605615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.605615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.004928 (E_RNA) where: Base-Base interactions energy: -309.070 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.333 local terms energy: -181.602102 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -41.176 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: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -445.212527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.212527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.388530 (E_RNA) where: Base-Base interactions energy: -286.993 where: short stacking energy: -146.323 Base-Backbone interact. energy: -0.562 local terms energy: -157.833904 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -405.141702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.141702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.158511 (E_RNA) where: Base-Base interactions energy: -248.325 where: short stacking energy: -123.601 Base-Backbone interact. energy: 0.191 local terms energy: -157.024224 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -26.662 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: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -353.886377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.886377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.931481 (E_RNA) where: Base-Base interactions energy: -211.327 where: short stacking energy: -123.129 Base-Backbone interact. energy: -0.148 local terms energy: -142.456974 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -22.928 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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -362.936393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.936393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.109995 (E_RNA) where: Base-Base interactions energy: -214.624 where: short stacking energy: -119.095 Base-Backbone interact. energy: -0.918 local terms energy: -147.567535 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -335.094251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.094251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.356232 (E_RNA) where: Base-Base interactions energy: -194.660 where: short stacking energy: -111.216 Base-Backbone interact. energy: 3.596 local terms energy: -144.292651 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -18.002 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -689.910100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.910100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.222219 (E_RNA) where: Base-Base interactions energy: -465.280 where: short stacking energy: -224.964 Base-Backbone interact. energy: -0.552 local terms energy: -224.389492 where: bonds (distance) C4'-P energy: -41.442 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -61.180 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -615.869192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.869192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.869192 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -200.435 Base-Backbone interact. energy: -0.228 local terms energy: -189.817219 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -579.587885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.587885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.075696 (E_RNA) where: Base-Base interactions energy: -367.573 where: short stacking energy: -198.905 Base-Backbone interact. energy: -0.126 local terms energy: -212.376761 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -44.938 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -55.119 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: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -575.426216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.426216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.674012 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -176.794 Base-Backbone interact. energy: 0.796 local terms energy: -183.714610 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -478.051360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.051360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.106185 (E_RNA) where: Base-Base interactions energy: -302.673 where: short stacking energy: -159.429 Base-Backbone interact. energy: -0.938 local terms energy: -174.495308 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -36.344 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: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -470.974199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.974199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.987757 (E_RNA) where: Base-Base interactions energy: -299.406 where: short stacking energy: -160.845 Base-Backbone interact. energy: -0.099 local terms energy: -171.482424 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -404.798099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.798099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.830571 (E_RNA) where: Base-Base interactions energy: -256.410 where: short stacking energy: -143.341 Base-Backbone interact. energy: -0.718 local terms energy: -147.703182 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -35.102 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -37.523 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: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -377.276318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.276318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.378212 (E_RNA) where: Base-Base interactions energy: -225.326 where: short stacking energy: -133.411 Base-Backbone interact. energy: 2.036 local terms energy: -154.088274 where: bonds (distance) C4'-P energy: -34.704 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -33.723 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -358.163105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.163105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.384295 (E_RNA) where: Base-Base interactions energy: -213.815 where: short stacking energy: -119.001 Base-Backbone interact. energy: -0.223 local terms energy: -144.346967 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -27.136 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: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -352.078236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.078236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.339307 (E_RNA) where: Base-Base interactions energy: -215.179 where: short stacking energy: -110.015 Base-Backbone interact. energy: -0.448 local terms energy: -136.712157 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -670.813827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.813827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.840460 (E_RNA) where: Base-Base interactions energy: -437.506 where: short stacking energy: -214.449 Base-Backbone interact. energy: -0.140 local terms energy: -233.194249 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -53.183 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -64.162 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: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -617.237386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.237386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.323859 (E_RNA) where: Base-Base interactions energy: -419.368 where: short stacking energy: -202.374 Base-Backbone interact. energy: 0.163 local terms energy: -198.119398 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -46.585 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -565.825187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.825187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.950749 (E_RNA) where: Base-Base interactions energy: -369.815 where: short stacking energy: -198.352 Base-Backbone interact. energy: -0.069 local terms energy: -196.066159 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -581.331132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.331132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.354054 (E_RNA) where: Base-Base interactions energy: -390.185 where: short stacking energy: -189.155 Base-Backbone interact. energy: 0.889 local terms energy: -192.058910 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -56.462 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: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -486.354337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.354337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.565425 (E_RNA) where: Base-Base interactions energy: -307.863 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.385 local terms energy: -178.318036 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -461.506031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.506031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.962678 (E_RNA) where: Base-Base interactions energy: -285.610 where: short stacking energy: -146.130 Base-Backbone interact. energy: -0.284 local terms energy: -176.068542 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -423.158160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.158160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.354856 (E_RNA) where: Base-Base interactions energy: -252.389 where: short stacking energy: -130.248 Base-Backbone interact. energy: -2.212 local terms energy: -168.754706 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -23.123 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: 28 Temperature: 1.250000 Total energy: -419.094120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.094120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.167736 (E_RNA) where: Base-Base interactions energy: -254.339 where: short stacking energy: -122.362 Base-Backbone interact. energy: 1.714 local terms energy: -166.542836 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -344.068606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.068606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.307499 (E_RNA) where: Base-Base interactions energy: -195.503 where: short stacking energy: -100.982 Base-Backbone interact. energy: -0.399 local terms energy: -148.405128 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -20.531 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: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -313.043875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.043875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.691847 (E_RNA) where: Base-Base interactions energy: -177.868 where: short stacking energy: -93.370 Base-Backbone interact. energy: 1.504 local terms energy: -137.328250 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -653.584453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.584453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.742492 (E_RNA) where: Base-Base interactions energy: -443.701 where: short stacking energy: -216.656 Base-Backbone interact. energy: 0.519 local terms energy: -210.560360 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -59.950 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: 29 Temperature: 0.950000 Total energy: -641.061418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.061418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.254627 (E_RNA) where: Base-Base interactions energy: -440.834 where: short stacking energy: -200.222 Base-Backbone interact. energy: -0.379 local terms energy: -200.041441 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -54.698 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -552.362673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.362673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.396115 (E_RNA) where: Base-Base interactions energy: -358.352 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.360 local terms energy: -193.684117 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -40.890 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: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -629.795590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.795590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.142136 (E_RNA) where: Base-Base interactions energy: -409.751 where: short stacking energy: -181.672 Base-Backbone interact. energy: -0.080 local terms energy: -220.311023 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -58.432 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: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -504.290219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.290219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.377437 (E_RNA) where: Base-Base interactions energy: -326.666 where: short stacking energy: -164.712 Base-Backbone interact. energy: 1.079 local terms energy: -178.789620 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -40.858 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: 29 Temperature: 1.150000 Total energy: -454.794688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.794688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.947964 (E_RNA) where: Base-Base interactions energy: -297.378 where: short stacking energy: -148.153 Base-Backbone interact. energy: 1.152 local terms energy: -158.721509 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -36.474 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -31.364 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: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -447.958329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.958329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.070827 (E_RNA) where: Base-Base interactions energy: -272.913 where: short stacking energy: -137.747 Base-Backbone interact. energy: -0.285 local terms energy: -174.872182 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -396.780805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.780805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.960308 (E_RNA) where: Base-Base interactions energy: -244.351 where: short stacking energy: -131.067 Base-Backbone interact. energy: -0.321 local terms energy: -152.288163 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -375.559738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.559738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.896128 (E_RNA) where: Base-Base interactions energy: -229.437 where: short stacking energy: -122.641 Base-Backbone interact. energy: -1.220 local terms energy: -145.239438 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -334.398679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.398679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.398679 (E_RNA) where: Base-Base interactions energy: -211.407 where: short stacking energy: -99.876 Base-Backbone interact. energy: -0.985 local terms energy: -122.006735 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -9.719 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: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -643.063773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.063773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.261899 (E_RNA) where: Base-Base interactions energy: -440.480 where: short stacking energy: -194.907 Base-Backbone interact. energy: -0.696 local terms energy: -202.086401 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -51.530 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: 30 Temperature: 0.950000 Total energy: -641.798080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.798080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.860469 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -209.190 Base-Backbone interact. energy: -0.527 local terms energy: -209.265057 where: bonds (distance) C4'-P energy: -35.526 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -40.709 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -62.551 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -626.884886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.884886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.270114 (E_RNA) where: Base-Base interactions energy: -401.962 where: short stacking energy: -189.977 Base-Backbone interact. energy: -0.083 local terms energy: -225.225152 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -49.360 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -57.640 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -541.936592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.936592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.034156 (E_RNA) where: Base-Base interactions energy: -354.858 where: short stacking energy: -159.690 Base-Backbone interact. energy: -1.033 local terms energy: -186.143053 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -41.583 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: 30 Temperature: 1.100000 Total energy: -471.979008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.979008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.979008 (E_RNA) where: Base-Base interactions energy: -298.829 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.436 local terms energy: -172.714197 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -39.191 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: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -450.098596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.098596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.119150 (E_RNA) where: Base-Base interactions energy: -283.775 where: short stacking energy: -140.448 Base-Backbone interact. energy: 0.000 local terms energy: -166.344469 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -422.010093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.010093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.473580 (E_RNA) where: Base-Base interactions energy: -261.816 where: short stacking energy: -140.983 Base-Backbone interact. energy: -0.189 local terms energy: -160.468400 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -31.257 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: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -410.458419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.458419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.735081 (E_RNA) where: Base-Base interactions energy: -252.340 where: short stacking energy: -119.983 Base-Backbone interact. energy: -0.789 local terms energy: -157.606332 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -43.301 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -22.449 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: 30 Temperature: 1.300000 Total energy: -359.061119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.061119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.094812 (E_RNA) where: Base-Base interactions energy: -214.400 where: short stacking energy: -113.234 Base-Backbone interact. energy: -0.458 local terms energy: -144.236626 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -18.878 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -335.557071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.557071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.831498 (E_RNA) where: Base-Base interactions energy: -192.995 where: short stacking energy: -108.503 Base-Backbone interact. energy: -0.590 local terms energy: -142.245920 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -16.836 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: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -649.161366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.161366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.253170 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -210.447 Base-Backbone interact. energy: -0.789 local terms energy: -214.243430 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -32.095 tors. eta vs tors. theta energy: -54.351 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: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -645.957926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.957926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.069068 (E_RNA) where: Base-Base interactions energy: -438.083 where: short stacking energy: -205.731 Base-Backbone interact. energy: -0.514 local terms energy: -207.471796 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -61.019 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -628.257736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.257736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.408708 (E_RNA) where: Base-Base interactions energy: -417.267 where: short stacking energy: -201.098 Base-Backbone interact. energy: -0.323 local terms energy: -210.818008 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -61.128 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -534.950667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.950667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.205754 (E_RNA) where: Base-Base interactions energy: -329.518 where: short stacking energy: -179.675 Base-Backbone interact. energy: -0.449 local terms energy: -205.238633 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -52.792 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -488.871174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.871174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.563224 (E_RNA) where: Base-Base interactions energy: -309.905 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.400 local terms energy: -179.258636 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -435.128146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.128146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.367243 (E_RNA) where: Base-Base interactions energy: -271.712 where: short stacking energy: -150.854 Base-Backbone interact. energy: 0.695 local terms energy: -164.350500 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -39.514 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: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -400.914779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.914779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.971104 (E_RNA) where: Base-Base interactions energy: -235.757 where: short stacking energy: -128.976 Base-Backbone interact. energy: -0.342 local terms energy: -164.871677 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -26.272 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: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -352.196060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.196060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.736374 (E_RNA) where: Base-Base interactions energy: -200.333 where: short stacking energy: -103.326 Base-Backbone interact. energy: -0.101 local terms energy: -152.302643 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -37.562 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -400.179975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.179975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.184353 (E_RNA) where: Base-Base interactions energy: -250.508 where: short stacking energy: -114.390 Base-Backbone interact. energy: -0.386 local terms energy: -149.291054 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -25.184 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: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -345.335189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.335189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.457256 (E_RNA) where: Base-Base interactions energy: -207.763 where: short stacking energy: -110.618 Base-Backbone interact. energy: -1.429 local terms energy: -136.265259 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -16.913 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: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -640.272209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.272209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.411899 (E_RNA) where: Base-Base interactions energy: -425.455 where: short stacking energy: -206.534 Base-Backbone interact. energy: -0.640 local terms energy: -214.316825 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -58.914 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -646.933519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.933519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.253876 (E_RNA) where: Base-Base interactions energy: -435.523 where: short stacking energy: -202.348 Base-Backbone interact. energy: -1.890 local terms energy: -209.840374 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -54.854 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: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -604.171319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.171319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.322319 (E_RNA) where: Base-Base interactions energy: -403.803 where: short stacking energy: -183.008 Base-Backbone interact. energy: 0.075 local terms energy: -200.594338 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -48.748 flat angles P-C4'-P energy: -32.277 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -535.474373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.474373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.498230 (E_RNA) where: Base-Base interactions energy: -342.823 where: short stacking energy: -171.809 Base-Backbone interact. energy: 0.741 local terms energy: -193.415855 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -480.371468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.371468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.623734 (E_RNA) where: Base-Base interactions energy: -278.369 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.085 local terms energy: -202.169835 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -443.580667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.580667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.756720 (E_RNA) where: Base-Base interactions energy: -282.004 where: short stacking energy: -139.986 Base-Backbone interact. energy: -0.173 local terms energy: -161.579602 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -32.185 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -399.040855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.040855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.134206 (E_RNA) where: Base-Base interactions energy: -230.483 where: short stacking energy: -129.871 Base-Backbone interact. energy: -0.076 local terms energy: -168.575842 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -33.782 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: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -367.183058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.183058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.204937 (E_RNA) where: Base-Base interactions energy: -211.039 where: short stacking energy: -111.234 Base-Backbone interact. energy: -0.714 local terms energy: -155.451928 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -17.356 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: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -383.290705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.290705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.434254 (E_RNA) where: Base-Base interactions energy: -241.190 where: short stacking energy: -132.417 Base-Backbone interact. energy: -0.634 local terms energy: -141.609947 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -35.680 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: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -339.230818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.230818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.419196 (E_RNA) where: Base-Base interactions energy: -204.495 where: short stacking energy: -109.816 Base-Backbone interact. energy: 1.654 local terms energy: -136.578781 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -21.839 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: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -677.341134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.341134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.518499 (E_RNA) where: Base-Base interactions energy: -452.135 where: short stacking energy: -225.954 Base-Backbone interact. energy: -0.123 local terms energy: -225.259616 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -66.914 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -641.813328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.813328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.921296 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -219.736 Base-Backbone interact. energy: -0.031 local terms energy: -209.553902 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -60.866 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: 33 Temperature: 1.000000 Total energy: -618.259473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.259473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.439168 (E_RNA) where: Base-Base interactions energy: -424.673 where: short stacking energy: -197.294 Base-Backbone interact. energy: -0.641 local terms energy: -193.125712 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -49.580 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: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -515.268095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.268095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.286315 (E_RNA) where: Base-Base interactions energy: -325.333 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.095 local terms energy: -189.857736 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -461.400748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.400748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.451088 (E_RNA) where: Base-Base interactions energy: -277.335 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.042 local terms energy: -184.073907 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -46.938 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: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -466.924801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.924801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.956181 (E_RNA) where: Base-Base interactions energy: -303.882 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.120 local terms energy: -162.953444 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -40.582 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -41.406 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: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -416.452513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.452513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.765647 (E_RNA) where: Base-Base interactions energy: -247.419 where: short stacking energy: -127.394 Base-Backbone interact. energy: -0.927 local terms energy: -168.419108 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -368.320767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.320767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.437524 (E_RNA) where: Base-Base interactions energy: -214.719 where: short stacking energy: -113.761 Base-Backbone interact. energy: -1.377 local terms energy: -152.342022 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -367.932487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.932487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.049038 (E_RNA) where: Base-Base interactions energy: -223.135 where: short stacking energy: -122.937 Base-Backbone interact. energy: 1.516 local terms energy: -146.429865 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -36.381 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: 33 Temperature: 1.350000 Total energy: -340.841748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.841748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.968603 (E_RNA) where: Base-Base interactions energy: -204.310 where: short stacking energy: -99.697 Base-Backbone interact. energy: 0.268 local terms energy: -136.926095 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -16.037 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: 34 Temperature: 0.900000 Total energy: -677.568998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.568998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.276525 (E_RNA) where: Base-Base interactions energy: -448.006 where: short stacking energy: -226.768 Base-Backbone interact. energy: -0.014 local terms energy: -230.257018 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -66.917 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: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -650.419803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.419803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.624647 (E_RNA) where: Base-Base interactions energy: -431.822 where: short stacking energy: -214.804 Base-Backbone interact. energy: -0.044 local terms energy: -218.758350 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -61.116 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: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -620.252479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.252479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.254832 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -187.461 Base-Backbone interact. energy: -0.064 local terms energy: -196.936637 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -506.801831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.801831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.888481 (E_RNA) where: Base-Base interactions energy: -308.701 where: short stacking energy: -165.782 Base-Backbone interact. energy: -1.071 local terms energy: -197.116818 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -43.061 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -462.614487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.614487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.834425 (E_RNA) where: Base-Base interactions energy: -272.899 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.567 local terms energy: -189.368227 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -34.940 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: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -441.656389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.656389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.732303 (E_RNA) where: Base-Base interactions energy: -287.661 where: short stacking energy: -140.809 Base-Backbone interact. energy: -1.363 local terms energy: -152.708400 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -34.424 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: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -400.100397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.100397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.293828 (E_RNA) where: Base-Base interactions energy: -238.508 where: short stacking energy: -133.154 Base-Backbone interact. energy: -0.534 local terms energy: -161.251355 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -29.738 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -369.099583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.099583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.123338 (E_RNA) where: Base-Base interactions energy: -213.179 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.209 local terms energy: -155.735475 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -23.360 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: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -354.473185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.473185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.767678 (E_RNA) where: Base-Base interactions energy: -222.292 where: short stacking energy: -125.076 Base-Backbone interact. energy: -0.365 local terms energy: -132.110412 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -17.970 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -331.062317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.062317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.168410 (E_RNA) where: Base-Base interactions energy: -213.224 where: short stacking energy: -125.420 Base-Backbone interact. energy: 0.116 local terms energy: -118.060244 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -19.615 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: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -669.496473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.496473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.634365 (E_RNA) where: Base-Base interactions energy: -458.139 where: short stacking energy: -221.697 Base-Backbone interact. energy: 0.287 local terms energy: -211.782315 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -57.893 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -626.067008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.067008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.080869 (E_RNA) where: Base-Base interactions energy: -422.472 where: short stacking energy: -205.298 Base-Backbone interact. energy: -0.777 local terms energy: -202.832195 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -56.423 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -619.326077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.326077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.435851 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -197.337 Base-Backbone interact. energy: -0.537 local terms energy: -209.890243 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -59.671 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -522.740322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.740322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.855685 (E_RNA) where: Base-Base interactions energy: -327.491 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.284 local terms energy: -195.080632 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -44.124 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: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -461.887803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.887803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.363051 (E_RNA) where: Base-Base interactions energy: -286.289 where: short stacking energy: -150.261 Base-Backbone interact. energy: -0.429 local terms energy: -175.644946 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -29.890 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: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -435.050489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.050489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.194900 (E_RNA) where: Base-Base interactions energy: -268.186 where: short stacking energy: -139.012 Base-Backbone interact. energy: 3.229 local terms energy: -170.238188 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -31.003 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: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -403.844255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.844255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.029250 (E_RNA) where: Base-Base interactions energy: -236.472 where: short stacking energy: -115.752 Base-Backbone interact. energy: 0.577 local terms energy: -168.134384 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -27.987 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: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -394.395441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.395441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.626266 (E_RNA) where: Base-Base interactions energy: -238.467 where: short stacking energy: -132.495 Base-Backbone interact. energy: -0.940 local terms energy: -155.218664 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -408.352281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.352281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.352281 (E_RNA) where: Base-Base interactions energy: -233.744 where: short stacking energy: -127.121 Base-Backbone interact. energy: -1.065 local terms energy: -173.543230 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -29.789 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: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -342.694286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.694286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.876503 (E_RNA) where: Base-Base interactions energy: -221.839 where: short stacking energy: -109.634 Base-Backbone interact. energy: -0.367 local terms energy: -120.669717 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -18.237 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: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -672.166523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.166523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.561716 (E_RNA) where: Base-Base interactions energy: -443.285 where: short stacking energy: -218.871 Base-Backbone interact. energy: -0.110 local terms energy: -229.166762 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -62.658 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: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -639.353768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.353768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.393547 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -209.221 Base-Backbone interact. energy: -0.674 local terms energy: -205.290176 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -38.933 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -54.549 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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -634.217517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.217517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.423389 (E_RNA) where: Base-Base interactions energy: -436.885 where: short stacking energy: -212.828 Base-Backbone interact. energy: 1.957 local terms energy: -199.495136 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -56.523 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: 36 Temperature: 1.050000 Total energy: -546.693970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.693970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.500447 (E_RNA) where: Base-Base interactions energy: -347.049 where: short stacking energy: -187.643 Base-Backbone interact. energy: -0.868 local terms energy: -199.583837 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -53.721 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: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -440.117049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.117049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.360498 (E_RNA) where: Base-Base interactions energy: -276.533 where: short stacking energy: -155.084 Base-Backbone interact. energy: 0.267 local terms energy: -164.094421 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -36.863 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: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -423.792227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.792227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.413910 (E_RNA) where: Base-Base interactions energy: -275.393 where: short stacking energy: -136.790 Base-Backbone interact. energy: 0.973 local terms energy: -149.994157 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -398.034195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.034195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.331864 (E_RNA) where: Base-Base interactions energy: -237.993 where: short stacking energy: -124.132 Base-Backbone interact. energy: 0.187 local terms energy: -160.525907 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -26.115 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: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -377.539857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.539857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.816359 (E_RNA) where: Base-Base interactions energy: -234.099 where: short stacking energy: -120.370 Base-Backbone interact. energy: 0.559 local terms energy: -144.276973 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -18.879 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: 7 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -368.394071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.394071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.507884 (E_RNA) where: Base-Base interactions energy: -226.546 where: short stacking energy: -104.373 Base-Backbone interact. energy: -2.011 local terms energy: -139.951190 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -327.389220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.389220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.513444 (E_RNA) where: Base-Base interactions energy: -195.586 where: short stacking energy: -102.305 Base-Backbone interact. energy: -0.951 local terms energy: -130.976378 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -19.708 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: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -673.572644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.572644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.622752 (E_RNA) where: Base-Base interactions energy: -448.404 where: short stacking energy: -221.101 Base-Backbone interact. energy: -0.272 local terms energy: -224.945978 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -64.050 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: 37 Temperature: 0.950000 Total energy: -647.275942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.275942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.641542 (E_RNA) where: Base-Base interactions energy: -435.624 where: short stacking energy: -218.162 Base-Backbone interact. energy: -0.123 local terms energy: -211.895346 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -64.096 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -612.007069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.007069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.353931 (E_RNA) where: Base-Base interactions energy: -405.072 where: short stacking energy: -194.449 Base-Backbone interact. energy: -0.321 local terms energy: -206.960001 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -547.682781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.682781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.888968 (E_RNA) where: Base-Base interactions energy: -350.837 where: short stacking energy: -184.333 Base-Backbone interact. energy: -0.264 local terms energy: -196.788610 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -51.966 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: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -428.653518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.653518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.944912 (E_RNA) where: Base-Base interactions energy: -263.898 where: short stacking energy: -135.806 Base-Backbone interact. energy: -0.451 local terms energy: -164.596053 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -38.963 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: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -417.497368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.497368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.592563 (E_RNA) where: Base-Base interactions energy: -249.135 where: short stacking energy: -134.922 Base-Backbone interact. energy: -0.718 local terms energy: -167.738960 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -31.582 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: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -412.534793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.534793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.927799 (E_RNA) where: Base-Base interactions energy: -266.105 where: short stacking energy: -114.415 Base-Backbone interact. energy: 2.121 local terms energy: -148.943992 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -18.860 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: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -352.015162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.015162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.125835 (E_RNA) where: Base-Base interactions energy: -205.509 where: short stacking energy: -104.770 Base-Backbone interact. energy: 1.043 local terms energy: -147.660494 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -18.453 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: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -348.139244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.139244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.380986 (E_RNA) where: Base-Base interactions energy: -216.014 where: short stacking energy: -112.692 Base-Backbone interact. energy: -0.318 local terms energy: -132.048348 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -349.773804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.773804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.795809 (E_RNA) where: Base-Base interactions energy: -212.409 where: short stacking energy: -108.921 Base-Backbone interact. energy: 1.666 local terms energy: -139.052254 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -20.018 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: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -678.282415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.282415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.304364 (E_RNA) where: Base-Base interactions energy: -452.886 where: short stacking energy: -231.810 Base-Backbone interact. energy: -0.072 local terms energy: -225.346336 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -71.014 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: 38 Temperature: 0.950000 Total energy: -642.908894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.908894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.198827 (E_RNA) where: Base-Base interactions energy: -431.376 where: short stacking energy: -215.293 Base-Backbone interact. energy: -0.033 local terms energy: -211.789273 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -46.725 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -60.031 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -632.831320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.831320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.884770 (E_RNA) where: Base-Base interactions energy: -435.386 where: short stacking energy: -208.122 Base-Backbone interact. energy: 0.413 local terms energy: -197.912010 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -54.685 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -547.107331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.107331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.177372 (E_RNA) where: Base-Base interactions energy: -356.271 where: short stacking energy: -178.514 Base-Backbone interact. energy: -0.449 local terms energy: -190.457142 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -38.539 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -444.761581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.761581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.933015 (E_RNA) where: Base-Base interactions energy: -278.704 where: short stacking energy: -130.042 Base-Backbone interact. energy: -1.349 local terms energy: -164.879560 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -395.516267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.516267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.854572 (E_RNA) where: Base-Base interactions energy: -236.455 where: short stacking energy: -133.062 Base-Backbone interact. energy: -0.254 local terms energy: -159.145017 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -34.630 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -25.074 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: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -397.917761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.917761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.025582 (E_RNA) where: Base-Base interactions energy: -232.037 where: short stacking energy: -135.221 Base-Backbone interact. energy: -0.708 local terms energy: -165.280757 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -33.123 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: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -388.491364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.491364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.613102 (E_RNA) where: Base-Base interactions energy: -236.161 where: short stacking energy: -116.164 Base-Backbone interact. energy: -0.266 local terms energy: -152.186625 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -368.546630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.546630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.720841 (E_RNA) where: Base-Base interactions energy: -233.424 where: short stacking energy: -116.887 Base-Backbone interact. energy: 2.131 local terms energy: -137.427559 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -19.743 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -321.250283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.250283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.617129 (E_RNA) where: Base-Base interactions energy: -186.785 where: short stacking energy: -98.704 Base-Backbone interact. energy: 0.720 local terms energy: -135.552392 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -16.379 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: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -678.060101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.060101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.427672 (E_RNA) where: Base-Base interactions energy: -446.684 where: short stacking energy: -227.821 Base-Backbone interact. energy: -0.800 local terms energy: -230.944233 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -68.575 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: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -638.980190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.980190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.131166 (E_RNA) where: Base-Base interactions energy: -428.980 where: short stacking energy: -194.215 Base-Backbone interact. energy: 0.345 local terms energy: -210.496324 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -52.507 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -631.483446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.483446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.522036 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -202.849 Base-Backbone interact. energy: -0.249 local terms energy: -210.961025 where: bonds (distance) C4'-P energy: -36.590 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -547.326883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.326883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.327559 (E_RNA) where: Base-Base interactions energy: -357.389 where: short stacking energy: -185.221 Base-Backbone interact. energy: -0.055 local terms energy: -189.883292 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -48.470 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: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -439.388212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.388212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.478496 (E_RNA) where: Base-Base interactions energy: -259.194 where: short stacking energy: -157.794 Base-Backbone interact. energy: 1.152 local terms energy: -181.436615 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -45.367 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: 39 Temperature: 1.150000 Total energy: -398.722620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.722620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.963688 (E_RNA) where: Base-Base interactions energy: -253.018 where: short stacking energy: -140.306 Base-Backbone interact. energy: 4.325 local terms energy: -150.271060 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -378.592845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.592845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.864889 (E_RNA) where: Base-Base interactions energy: -225.097 where: short stacking energy: -126.789 Base-Backbone interact. energy: 0.039 local terms energy: -153.806415 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -30.255 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: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -399.848928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.848928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.927939 (E_RNA) where: Base-Base interactions energy: -250.149 where: short stacking energy: -121.422 Base-Backbone interact. energy: 0.259 local terms energy: -150.038045 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -18.964 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: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -348.199696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.199696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.359484 (E_RNA) where: Base-Base interactions energy: -210.387 where: short stacking energy: -113.273 Base-Backbone interact. energy: -0.181 local terms energy: -137.790906 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -15.476 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: 39 Temperature: 1.350000 Total energy: -331.930591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.930591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.253033 (E_RNA) where: Base-Base interactions energy: -202.191 where: short stacking energy: -100.230 Base-Backbone interact. energy: -1.019 local terms energy: -129.043167 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -11.820 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -682.672236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.672236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.155259 (E_RNA) where: Base-Base interactions energy: -457.501 where: short stacking energy: -229.014 Base-Backbone interact. energy: 0.102 local terms energy: -225.756498 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -64.705 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: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -622.027151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.027151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.223553 (E_RNA) where: Base-Base interactions energy: -418.879 where: short stacking energy: -195.735 Base-Backbone interact. energy: 0.936 local terms energy: -204.280309 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -646.485256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.485256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.694341 (E_RNA) where: Base-Base interactions energy: -434.925 where: short stacking energy: -217.320 Base-Backbone interact. energy: -0.020 local terms energy: -211.749421 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -62.511 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -542.155201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.155201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.377240 (E_RNA) where: Base-Base interactions energy: -358.141 where: short stacking energy: -184.934 Base-Backbone interact. energy: -0.306 local terms energy: -183.929686 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -440.328918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.328918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.342070 (E_RNA) where: Base-Base interactions energy: -262.821 where: short stacking energy: -145.608 Base-Backbone interact. energy: -0.396 local terms energy: -177.124725 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -34.988 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: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -401.467037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.467037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.568587 (E_RNA) where: Base-Base interactions energy: -230.236 where: short stacking energy: -122.292 Base-Backbone interact. energy: -0.692 local terms energy: -170.640599 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -444.990302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.990302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.051166 (E_RNA) where: Base-Base interactions energy: -293.371 where: short stacking energy: -143.997 Base-Backbone interact. energy: -1.304 local terms energy: -150.376356 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -377.737574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.737574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.076364 (E_RNA) where: Base-Base interactions energy: -220.225 where: short stacking energy: -127.148 Base-Backbone interact. energy: -2.104 local terms energy: -155.746902 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -22.290 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: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -369.575063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.575063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.616668 (E_RNA) where: Base-Base interactions energy: -214.259 where: short stacking energy: -109.591 Base-Backbone interact. energy: -0.774 local terms energy: -154.584009 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -23.354 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: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -323.531001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.531001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.673507 (E_RNA) where: Base-Base interactions energy: -190.163 where: short stacking energy: -89.713 Base-Backbone interact. energy: 2.229 local terms energy: -135.738956 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -10.597 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: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -685.328751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.328751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.422860 (E_RNA) where: Base-Base interactions energy: -454.521 where: short stacking energy: -231.190 Base-Backbone interact. energy: -0.145 local terms energy: -230.756902 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -66.989 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -661.309784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.309784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.443298 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -217.453 Base-Backbone interact. energy: -0.324 local terms energy: -235.055509 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -65.121 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -588.499230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.499230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536373 (E_RNA) where: Base-Base interactions energy: -391.612 where: short stacking energy: -175.692 Base-Backbone interact. energy: -0.492 local terms energy: -196.432207 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -537.392682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.392682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.475878 (E_RNA) where: Base-Base interactions energy: -348.428 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.522 local terms energy: -188.525801 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -44.428 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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -451.563545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.563545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.818508 (E_RNA) where: Base-Base interactions energy: -289.552 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.941 local terms energy: -161.325293 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -401.134524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.134524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.331915 (E_RNA) where: Base-Base interactions energy: -237.287 where: short stacking energy: -124.381 Base-Backbone interact. energy: -0.077 local terms energy: -163.967907 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -479.235210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.235210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.379767 (E_RNA) where: Base-Base interactions energy: -317.405 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.327 local terms energy: -161.648070 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -35.395 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: 41 Temperature: 1.250000 Total energy: -374.412076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.412076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.472713 (E_RNA) where: Base-Base interactions energy: -217.857 where: short stacking energy: -113.405 Base-Backbone interact. energy: -1.250 local terms energy: -155.365311 where: bonds (distance) C4'-P energy: -35.566 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -28.105 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: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -355.416590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.416590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.507297 (E_RNA) where: Base-Base interactions energy: -220.306 where: short stacking energy: -113.825 Base-Backbone interact. energy: -1.160 local terms energy: -134.041007 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -17.987 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: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -329.005638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.005638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.288972 (E_RNA) where: Base-Base interactions energy: -199.454 where: short stacking energy: -99.268 Base-Backbone interact. energy: 1.579 local terms energy: -131.413845 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -676.659710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.659710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.856341 (E_RNA) where: Base-Base interactions energy: -454.314 where: short stacking energy: -232.057 Base-Backbone interact. energy: 0.346 local terms energy: -222.888081 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -63.117 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: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -675.110987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.110987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.461497 (E_RNA) where: Base-Base interactions energy: -451.979 where: short stacking energy: -222.679 Base-Backbone interact. energy: -0.444 local terms energy: -223.038338 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -610.618268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.618268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.828083 (E_RNA) where: Base-Base interactions energy: -417.790 where: short stacking energy: -191.477 Base-Backbone interact. energy: -1.021 local terms energy: -192.017229 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -54.001 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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -524.280167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.280167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.640562 (E_RNA) where: Base-Base interactions energy: -344.005 where: short stacking energy: -177.451 Base-Backbone interact. energy: -0.335 local terms energy: -180.300497 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -44.407 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: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -434.655022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.655022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.980285 (E_RNA) where: Base-Base interactions energy: -254.059 where: short stacking energy: -136.807 Base-Backbone interact. energy: 0.829 local terms energy: -181.750390 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -414.567360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.567360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.685329 (E_RNA) where: Base-Base interactions energy: -245.982 where: short stacking energy: -133.620 Base-Backbone interact. energy: 0.347 local terms energy: -169.050664 where: bonds (distance) C4'-P energy: -35.224 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -453.096245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.096245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.372137 (E_RNA) where: Base-Base interactions energy: -273.934 where: short stacking energy: -141.295 Base-Backbone interact. energy: 4.104 local terms energy: -183.542493 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -383.822391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.822391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.073394 (E_RNA) where: Base-Base interactions energy: -249.838 where: short stacking energy: -104.876 Base-Backbone interact. energy: -0.777 local terms energy: -133.458029 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -14.845 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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -382.934079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.934079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.985308 (E_RNA) where: Base-Base interactions energy: -230.091 where: short stacking energy: -123.511 Base-Backbone interact. energy: -0.620 local terms energy: -152.273855 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -25.370 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: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -339.701535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.701535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.841038 (E_RNA) where: Base-Base interactions energy: -207.648 where: short stacking energy: -99.305 Base-Backbone interact. energy: 0.011 local terms energy: -132.204344 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -10.131 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: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -683.623414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.623414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.644325 (E_RNA) where: Base-Base interactions energy: -457.229 where: short stacking energy: -230.341 Base-Backbone interact. energy: -0.114 local terms energy: -226.300761 where: bonds (distance) C4'-P energy: -48.011 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -68.984 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -667.572860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.572860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.600257 (E_RNA) where: Base-Base interactions energy: -448.585 where: short stacking energy: -217.900 Base-Backbone interact. energy: -0.100 local terms energy: -218.915131 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -66.812 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -621.566099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.566099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.049816 (E_RNA) where: Base-Base interactions energy: -415.640 where: short stacking energy: -195.198 Base-Backbone interact. energy: -0.280 local terms energy: -206.129244 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -55.090 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: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -548.441653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.441653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.663035 (E_RNA) where: Base-Base interactions energy: -347.253 where: short stacking energy: -180.553 Base-Backbone interact. energy: 1.208 local terms energy: -202.618451 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -467.849645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.849645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.894623 (E_RNA) where: Base-Base interactions energy: -292.159 where: short stacking energy: -173.622 Base-Backbone interact. energy: -0.118 local terms energy: -175.617806 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -455.379925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.379925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.689183 (E_RNA) where: Base-Base interactions energy: -289.153 where: short stacking energy: -154.643 Base-Backbone interact. energy: -0.522 local terms energy: -166.014498 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -34.496 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: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -373.968422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.968422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.052072 (E_RNA) where: Base-Base interactions energy: -208.991 where: short stacking energy: -107.989 Base-Backbone interact. energy: -0.523 local terms energy: -164.538132 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -26.908 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: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -372.927903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.927903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.016257 (E_RNA) where: Base-Base interactions energy: -210.572 where: short stacking energy: -112.513 Base-Backbone interact. energy: -1.060 local terms energy: -161.384316 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -34.577 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: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -359.306151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.306151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.802597 (E_RNA) where: Base-Base interactions energy: -209.758 where: short stacking energy: -111.429 Base-Backbone interact. energy: 1.017 local terms energy: -151.061633 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -26.260 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -340.196788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.196788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.293698 (E_RNA) where: Base-Base interactions energy: -200.731 where: short stacking energy: -99.099 Base-Backbone interact. energy: 2.971 local terms energy: -142.533701 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -24.926 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: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -681.979528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.979528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.992301 (E_RNA) where: Base-Base interactions energy: -459.665 where: short stacking energy: -232.162 Base-Backbone interact. energy: 0.572 local terms energy: -222.899248 where: bonds (distance) C4'-P energy: -41.896 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -63.690 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -658.647638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.647638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.021341 (E_RNA) where: Base-Base interactions energy: -442.355 where: short stacking energy: -212.457 Base-Backbone interact. energy: -0.144 local terms energy: -216.522711 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -61.235 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -617.948357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.948357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.350920 (E_RNA) where: Base-Base interactions energy: -419.164 where: short stacking energy: -196.747 Base-Backbone interact. energy: -0.716 local terms energy: -198.471250 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -57.296 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -530.433624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.433624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.613573 (E_RNA) where: Base-Base interactions energy: -341.378 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.128 local terms energy: -189.106776 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -506.093063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.093063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.164175 (E_RNA) where: Base-Base interactions energy: -330.424 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.521 local terms energy: -175.219575 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -42.399 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: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -444.398739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.398739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.457589 (E_RNA) where: Base-Base interactions energy: -267.867 where: short stacking energy: -151.703 Base-Backbone interact. energy: 1.451 local terms energy: -178.042034 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -43.298 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: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -385.052692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.052692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.449286 (E_RNA) where: Base-Base interactions energy: -243.390 where: short stacking energy: -133.791 Base-Backbone interact. energy: -0.137 local terms energy: -141.922362 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -366.980070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.980070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.623509 (E_RNA) where: Base-Base interactions energy: -209.951 where: short stacking energy: -118.871 Base-Backbone interact. energy: 1.399 local terms energy: -159.071401 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -24.419 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: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -355.567031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.567031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.916449 (E_RNA) where: Base-Base interactions energy: -202.256 where: short stacking energy: -112.466 Base-Backbone interact. energy: -1.041 local terms energy: -152.619374 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -16.539 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: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -340.985703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.985703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.985703 (E_RNA) where: Base-Base interactions energy: -198.604 where: short stacking energy: -98.113 Base-Backbone interact. energy: -0.553 local terms energy: -141.828040 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -18.396 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: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -693.934092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.934092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.454405 (E_RNA) where: Base-Base interactions energy: -457.923 where: short stacking energy: -234.166 Base-Backbone interact. energy: -0.329 local terms energy: -236.202577 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -71.373 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -662.718312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.718312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.848847 (E_RNA) where: Base-Base interactions energy: -448.304 where: short stacking energy: -230.977 Base-Backbone interact. energy: -0.150 local terms energy: -214.394366 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -61.837 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: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -616.801275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.801275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.877440 (E_RNA) where: Base-Base interactions energy: -419.108 where: short stacking energy: -196.316 Base-Backbone interact. energy: -0.384 local terms energy: -197.385018 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -36.698 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -53.219 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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -551.356431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.356431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.369763 (E_RNA) where: Base-Base interactions energy: -348.328 where: short stacking energy: -181.130 Base-Backbone interact. energy: -0.162 local terms energy: -202.879336 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -29.900 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -502.250355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.250355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.282493 (E_RNA) where: Base-Base interactions energy: -308.930 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.366 local terms energy: -192.987025 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -404.293109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.293109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.322282 (E_RNA) where: Base-Base interactions energy: -254.257 where: short stacking energy: -132.775 Base-Backbone interact. energy: -0.292 local terms energy: -149.774008 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -24.269 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: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -416.506261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.506261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.779629 (E_RNA) where: Base-Base interactions energy: -238.311 where: short stacking energy: -119.962 Base-Backbone interact. energy: -0.357 local terms energy: -178.112538 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -35.143 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -378.569473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.569473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.889430 (E_RNA) where: Base-Base interactions energy: -224.627 where: short stacking energy: -107.770 Base-Backbone interact. energy: 0.681 local terms energy: -154.942991 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -17.220 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: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -352.632618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.632618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.959557 (E_RNA) where: Base-Base interactions energy: -206.803 where: short stacking energy: -103.597 Base-Backbone interact. energy: 3.361 local terms energy: -149.517823 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -17.251 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: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -338.004226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.004226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.092194 (E_RNA) where: Base-Base interactions energy: -196.813 where: short stacking energy: -98.568 Base-Backbone interact. energy: -0.641 local terms energy: -140.638160 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -11.506 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -664.108221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.108221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.337967 (E_RNA) where: Base-Base interactions energy: -441.892 where: short stacking energy: -211.331 Base-Backbone interact. energy: -0.116 local terms energy: -222.329077 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -61.912 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -640.787527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.787527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.006420 (E_RNA) where: Base-Base interactions energy: -419.652 where: short stacking energy: -201.124 Base-Backbone interact. energy: -0.124 local terms energy: -221.230008 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -35.862 tors. eta vs tors. theta energy: -61.037 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: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -635.296064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.296064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.333031 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -205.123 Base-Backbone interact. energy: -1.283 local terms energy: -209.191996 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -57.212 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -567.725299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.725299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.823912 (E_RNA) where: Base-Base interactions energy: -368.077 where: short stacking energy: -184.015 Base-Backbone interact. energy: -0.318 local terms energy: -199.429020 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -487.089707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.089707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.170553 (E_RNA) where: Base-Base interactions energy: -309.391 where: short stacking energy: -149.512 Base-Backbone interact. energy: -0.077 local terms energy: -177.702284 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -34.469 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: 46 Temperature: 1.150000 Total energy: -425.179932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.179932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.561555 (E_RNA) where: Base-Base interactions energy: -260.927 where: short stacking energy: -141.893 Base-Backbone interact. energy: -0.333 local terms energy: -164.301825 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -33.606 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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -418.100827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.100827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.494692 (E_RNA) where: Base-Base interactions energy: -252.012 where: short stacking energy: -137.663 Base-Backbone interact. energy: -1.011 local terms energy: -165.471605 where: bonds (distance) C4'-P energy: -33.325 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -410.052423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.052423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.267557 (E_RNA) where: Base-Base interactions energy: -244.378 where: short stacking energy: -133.072 Base-Backbone interact. energy: -0.422 local terms energy: -165.467719 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -343.937075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.937075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.175235 (E_RNA) where: Base-Base interactions energy: -205.346 where: short stacking energy: -113.470 Base-Backbone interact. energy: -0.209 local terms energy: -138.620608 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -24.901 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -336.791209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.791209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.817037 (E_RNA) where: Base-Base interactions energy: -200.666 where: short stacking energy: -92.433 Base-Backbone interact. energy: 0.303 local terms energy: -136.454637 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -15.049 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: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -662.000669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.000669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.036106 (E_RNA) where: Base-Base interactions energy: -437.440 where: short stacking energy: -215.944 Base-Backbone interact. energy: -0.727 local terms energy: -223.869088 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -51.044 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -60.338 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: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -632.725892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.725892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.004935 (E_RNA) where: Base-Base interactions energy: -425.696 where: short stacking energy: -194.089 Base-Backbone interact. energy: -0.129 local terms energy: -207.180293 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -57.735 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -632.338764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.338764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.796368 (E_RNA) where: Base-Base interactions energy: -420.741 where: short stacking energy: -217.561 Base-Backbone interact. energy: -1.508 local terms energy: -210.548166 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -61.668 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: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -522.752017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.752017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.788400 (E_RNA) where: Base-Base interactions energy: -333.294 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.839 local terms energy: -188.655448 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -39.584 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: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -567.291480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.291480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.334336 (E_RNA) where: Base-Base interactions energy: -380.141 where: short stacking energy: -174.464 Base-Backbone interact. energy: 0.787 local terms energy: -187.980438 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -429.532060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.532060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.592053 (E_RNA) where: Base-Base interactions energy: -253.504 where: short stacking energy: -143.275 Base-Backbone interact. energy: -0.538 local terms energy: -175.549653 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -37.982 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: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -430.347166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.347166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.476468 (E_RNA) where: Base-Base interactions energy: -270.148 where: short stacking energy: -120.608 Base-Backbone interact. energy: 0.370 local terms energy: -160.699029 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -375.382053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.382053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.592358 (E_RNA) where: Base-Base interactions energy: -217.882 where: short stacking energy: -120.721 Base-Backbone interact. energy: -1.162 local terms energy: -156.548096 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -27.106 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: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -361.528607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.528607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.708539 (E_RNA) where: Base-Base interactions energy: -201.046 where: short stacking energy: -111.541 Base-Backbone interact. energy: -0.233 local terms energy: -160.430001 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -353.954048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.954048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.954957 (E_RNA) where: Base-Base interactions energy: -206.928 where: short stacking energy: -103.585 Base-Backbone interact. energy: -0.284 local terms energy: -146.742863 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -39.899 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -14.549 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: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -671.286183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.286183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.603766 (E_RNA) where: Base-Base interactions energy: -451.406 where: short stacking energy: -223.778 Base-Backbone interact. energy: 0.193 local terms energy: -220.391193 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -66.803 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: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -635.713393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.713393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.916074 (E_RNA) where: Base-Base interactions energy: -435.691 where: short stacking energy: -212.838 Base-Backbone interact. energy: 2.153 local terms energy: -202.378797 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -56.117 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -644.841933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.841933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.989422 (E_RNA) where: Base-Base interactions energy: -442.999 where: short stacking energy: -211.695 Base-Backbone interact. energy: -0.602 local terms energy: -201.388576 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -63.273 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -505.412095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.412095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.468783 (E_RNA) where: Base-Base interactions energy: -327.276 where: short stacking energy: -161.184 Base-Backbone interact. energy: -1.184 local terms energy: -177.008484 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -31.683 tors. eta vs tors. theta energy: -36.674 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: 48 Temperature: 1.100000 Total energy: -582.383120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.383120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.417371 (E_RNA) where: Base-Base interactions energy: -385.189 where: short stacking energy: -177.069 Base-Backbone interact. energy: -0.517 local terms energy: -196.711845 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -34.454 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -388.640193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.640193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.717160 (E_RNA) where: Base-Base interactions energy: -230.849 where: short stacking energy: -133.566 Base-Backbone interact. energy: -0.046 local terms energy: -157.822227 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -31.105 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: 48 Temperature: 1.200000 Total energy: -444.328953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.328953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.354184 (E_RNA) where: Base-Base interactions energy: -284.181 where: short stacking energy: -148.828 Base-Backbone interact. energy: -0.093 local terms energy: -160.080323 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -39.481 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: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -363.354717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.354717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.973453 (E_RNA) where: Base-Base interactions energy: -208.986 where: short stacking energy: -123.029 Base-Backbone interact. energy: 0.140 local terms energy: -155.126971 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -24.796 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: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -381.694219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.694219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.901822 (E_RNA) where: Base-Base interactions energy: -213.749 where: short stacking energy: -113.519 Base-Backbone interact. energy: -0.741 local terms energy: -167.411605 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -27.798 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: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -331.599450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.599450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.727409 (E_RNA) where: Base-Base interactions energy: -186.656 where: short stacking energy: -94.431 Base-Backbone interact. energy: -0.310 local terms energy: -144.761203 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -20.065 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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -667.910060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.910060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.067614 (E_RNA) where: Base-Base interactions energy: -450.589 where: short stacking energy: -226.115 Base-Backbone interact. energy: -0.359 local terms energy: -217.119528 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -42.408 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -65.335 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: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -627.985111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.985111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.314586 (E_RNA) where: Base-Base interactions energy: -409.874 where: short stacking energy: -199.024 Base-Backbone interact. energy: 0.776 local terms energy: -219.217170 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -62.036 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: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -623.124546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.124546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.175337 (E_RNA) where: Base-Base interactions energy: -425.106 where: short stacking energy: -199.057 Base-Backbone interact. energy: 0.277 local terms energy: -198.345877 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -57.121 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: 49 Temperature: 1.050000 Total energy: -618.308351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.308351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.392568 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -200.797 Base-Backbone interact. energy: -0.302 local terms energy: -220.103854 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -60.693 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -517.417777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.417777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.433641 (E_RNA) where: Base-Base interactions energy: -331.768 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.393 local terms energy: -185.271981 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -43.645 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: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -457.563245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.563245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.853933 (E_RNA) where: Base-Base interactions energy: -294.817 where: short stacking energy: -134.938 Base-Backbone interact. energy: -0.423 local terms energy: -162.613668 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -382.009188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.009188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.433194 (E_RNA) where: Base-Base interactions energy: -216.137 where: short stacking energy: -114.541 Base-Backbone interact. energy: -0.655 local terms energy: -165.641660 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -398.585736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.585736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.808982 (E_RNA) where: Base-Base interactions energy: -252.490 where: short stacking energy: -116.519 Base-Backbone interact. energy: -1.202 local terms energy: -145.116723 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -30.580 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: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -344.994165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.994165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.217065 (E_RNA) where: Base-Base interactions energy: -199.551 where: short stacking energy: -95.539 Base-Backbone interact. energy: -1.278 local terms energy: -144.387293 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -6.761 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: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -326.096036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.096036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.119067 (E_RNA) where: Base-Base interactions energy: -201.519 where: short stacking energy: -108.689 Base-Backbone interact. energy: -1.051 local terms energy: -123.549262 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -15.567 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: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -682.147093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.147093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.408536 (E_RNA) where: Base-Base interactions energy: -449.505 where: short stacking energy: -227.698 Base-Backbone interact. energy: -0.078 local terms energy: -232.825275 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -66.322 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: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -628.296864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.296864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.373239 (E_RNA) where: Base-Base interactions energy: -425.888 where: short stacking energy: -205.868 Base-Backbone interact. energy: -0.737 local terms energy: -201.748848 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -56.693 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -632.308672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.308672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.389603 (E_RNA) where: Base-Base interactions energy: -416.868 where: short stacking energy: -203.385 Base-Backbone interact. energy: 0.315 local terms energy: -215.836063 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -60.888 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: 50 Temperature: 1.050000 Total energy: -607.395726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.395726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.477333 (E_RNA) where: Base-Base interactions energy: -385.434 where: short stacking energy: -191.483 Base-Backbone interact. energy: -0.258 local terms energy: -221.785227 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -58.034 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: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -488.439441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.439441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.439441 (E_RNA) where: Base-Base interactions energy: -311.511 where: short stacking energy: -131.069 Base-Backbone interact. energy: -0.433 local terms energy: -176.495268 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -37.381 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: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -463.379653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.379653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.619900 (E_RNA) where: Base-Base interactions energy: -308.916 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.672 local terms energy: -154.031798 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -27.980 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -410.279126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.279126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.344580 (E_RNA) where: Base-Base interactions energy: -248.986 where: short stacking energy: -130.392 Base-Backbone interact. energy: -0.342 local terms energy: -161.015731 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -30.779 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: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -359.979254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.979254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.196371 (E_RNA) where: Base-Base interactions energy: -198.541 where: short stacking energy: -104.669 Base-Backbone interact. energy: -0.173 local terms energy: -161.482222 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -22.929 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: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -362.756579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.756579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.977802 (E_RNA) where: Base-Base interactions energy: -195.473 where: short stacking energy: -104.295 Base-Backbone interact. energy: -0.625 local terms energy: -166.879745 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -29.937 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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -338.942233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.942233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.981898 (E_RNA) where: Base-Base interactions energy: -206.952 where: short stacking energy: -102.970 Base-Backbone interact. energy: 0.302 local terms energy: -132.332295 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -19.534 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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -691.942339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.942339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.124171 (E_RNA) where: Base-Base interactions energy: -467.678 where: short stacking energy: -226.756 Base-Backbone interact. energy: -0.158 local terms energy: -224.287761 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -67.176 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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -633.210342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.210342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.485274 (E_RNA) where: Base-Base interactions energy: -418.711 where: short stacking energy: -203.993 Base-Backbone interact. energy: 0.662 local terms energy: -215.436910 where: bonds (distance) C4'-P energy: -43.176 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -620.859484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.859484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.028204 (E_RNA) where: Base-Base interactions energy: -403.284 where: short stacking energy: -212.066 Base-Backbone interact. energy: 0.152 local terms energy: -217.896274 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -66.144 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -630.453284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.453284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.575414 (E_RNA) where: Base-Base interactions energy: -431.186 where: short stacking energy: -201.938 Base-Backbone interact. energy: -0.843 local terms energy: -198.545859 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -56.303 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: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -479.797629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.797629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.063694 (E_RNA) where: Base-Base interactions energy: -304.363 where: short stacking energy: -149.629 Base-Backbone interact. energy: -0.711 local terms energy: -174.989763 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -483.371794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.371794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.822737 (E_RNA) where: Base-Base interactions energy: -306.754 where: short stacking energy: -158.884 Base-Backbone interact. energy: -1.382 local terms energy: -175.686289 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -38.831 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: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -378.575877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.575877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.718545 (E_RNA) where: Base-Base interactions energy: -235.756 where: short stacking energy: -128.115 Base-Backbone interact. energy: 0.223 local terms energy: -143.185192 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -25.196 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: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -378.467675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.467675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.593654 (E_RNA) where: Base-Base interactions energy: -229.403 where: short stacking energy: -133.349 Base-Backbone interact. energy: 0.765 local terms energy: -149.955475 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -343.061557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.061557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.322554 (E_RNA) where: Base-Base interactions energy: -209.511 where: short stacking energy: -95.242 Base-Backbone interact. energy: 3.382 local terms energy: -137.193166 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -12.086 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -357.519858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.519858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.969618 (E_RNA) where: Base-Base interactions energy: -207.192 where: short stacking energy: -117.397 Base-Backbone interact. energy: -0.171 local terms energy: -150.606008 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -695.123218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.123218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.184486 (E_RNA) where: Base-Base interactions energy: -473.801 where: short stacking energy: -227.504 Base-Backbone interact. energy: -0.213 local terms energy: -221.170555 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -62.084 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: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -617.851937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.851937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.938679 (E_RNA) where: Base-Base interactions energy: -417.056 where: short stacking energy: -196.847 Base-Backbone interact. energy: -0.445 local terms energy: -200.437986 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -35.303 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -651.500521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.500521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.693987 (E_RNA) where: Base-Base interactions energy: -438.535 where: short stacking energy: -221.224 Base-Backbone interact. energy: -0.159 local terms energy: -212.999669 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -60.724 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -613.551396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.551396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.551396 (E_RNA) where: Base-Base interactions energy: -402.801 where: short stacking energy: -187.469 Base-Backbone interact. energy: -0.383 local terms energy: -210.367888 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -55.429 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: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -492.611895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.611895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.861365 (E_RNA) where: Base-Base interactions energy: -323.945 where: short stacking energy: -140.879 Base-Backbone interact. energy: 2.618 local terms energy: -171.534207 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -30.267 tors. eta vs tors. theta energy: -24.629 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: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -498.896856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.896856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.124328 (E_RNA) where: Base-Base interactions energy: -331.057 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.012 local terms energy: -168.055795 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -36.187 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: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -409.921162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.921162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.947076 (E_RNA) where: Base-Base interactions energy: -256.067 where: short stacking energy: -128.899 Base-Backbone interact. energy: 0.009 local terms energy: -153.888469 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -22.844 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: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -357.435470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.435470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.659543 (E_RNA) where: Base-Base interactions energy: -223.095 where: short stacking energy: -122.784 Base-Backbone interact. energy: -0.350 local terms energy: -134.214515 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -341.548257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.548257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.871714 (E_RNA) where: Base-Base interactions energy: -208.198 where: short stacking energy: -98.281 Base-Backbone interact. energy: -0.811 local terms energy: -132.862916 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -12.115 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: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -326.239882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.239882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.352904 (E_RNA) where: Base-Base interactions energy: -191.726 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.990 local terms energy: -133.637036 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -16.523 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: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -690.759739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.759739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.920966 (E_RNA) where: Base-Base interactions energy: -470.401 where: short stacking energy: -225.266 Base-Backbone interact. energy: -0.163 local terms energy: -220.356588 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -61.027 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: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -647.881655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.881655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.976532 (E_RNA) where: Base-Base interactions energy: -429.745 where: short stacking energy: -222.561 Base-Backbone interact. energy: -0.019 local terms energy: -218.212881 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -70.116 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -614.761838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.761838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.039069 (E_RNA) where: Base-Base interactions energy: -409.196 where: short stacking energy: -193.937 Base-Backbone interact. energy: -0.694 local terms energy: -205.148391 where: bonds (distance) C4'-P energy: -39.923 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -604.366801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.366801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.405493 (E_RNA) where: Base-Base interactions energy: -404.753 where: short stacking energy: -186.663 Base-Backbone interact. energy: -0.157 local terms energy: -199.495672 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -50.967 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: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -477.661755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.661755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.764803 (E_RNA) where: Base-Base interactions energy: -316.037 where: short stacking energy: -144.363 Base-Backbone interact. energy: 0.417 local terms energy: -162.144558 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -37.441 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -473.239688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.239688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.578759 (E_RNA) where: Base-Base interactions energy: -320.513 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.962 local terms energy: -152.103467 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -36.642 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -400.115924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.115924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.461726 (E_RNA) where: Base-Base interactions energy: -248.078 where: short stacking energy: -115.432 Base-Backbone interact. energy: 1.925 local terms energy: -154.308432 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -362.991173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.991173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.128342 (E_RNA) where: Base-Base interactions energy: -212.639 where: short stacking energy: -119.941 Base-Backbone interact. energy: -1.658 local terms energy: -148.832081 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -23.501 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: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -340.201737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.201737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.500797 (E_RNA) where: Base-Base interactions energy: -201.521 where: short stacking energy: -87.106 Base-Backbone interact. energy: 2.659 local terms energy: -141.638276 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -17.017 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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -361.525843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.525843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.807285 (E_RNA) where: Base-Base interactions energy: -200.989 where: short stacking energy: -103.336 Base-Backbone interact. energy: 0.702 local terms energy: -161.520564 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -26.535 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -691.654729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.654729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.761034 (E_RNA) where: Base-Base interactions energy: -464.632 where: short stacking energy: -224.891 Base-Backbone interact. energy: -0.024 local terms energy: -227.104836 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -64.323 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -635.859551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.859551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.087214 (E_RNA) where: Base-Base interactions energy: -415.792 where: short stacking energy: -216.612 Base-Backbone interact. energy: -0.040 local terms energy: -220.255195 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -45.579 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -59.519 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: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -612.995558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.995558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.538586 (E_RNA) where: Base-Base interactions energy: -411.642 where: short stacking energy: -196.552 Base-Backbone interact. energy: -0.509 local terms energy: -201.387352 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -52.401 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: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -627.525007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.525007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.604098 (E_RNA) where: Base-Base interactions energy: -417.169 where: short stacking energy: -199.021 Base-Backbone interact. energy: -0.455 local terms energy: -209.979296 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -52.085 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: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -519.107007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.107007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.245478 (E_RNA) where: Base-Base interactions energy: -333.813 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.221 local terms energy: -185.211290 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -466.089011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.089011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.173174 (E_RNA) where: Base-Base interactions energy: -307.878 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.709 local terms energy: -157.585618 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -38.140 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: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -416.356386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.356386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.520225 (E_RNA) where: Base-Base interactions energy: -268.757 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.367 local terms energy: -147.396920 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -22.504 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: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -399.740905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.740905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.906032 (E_RNA) where: Base-Base interactions energy: -246.283 where: short stacking energy: -128.201 Base-Backbone interact. energy: -0.222 local terms energy: -153.400549 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -384.594796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.594796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.237433 (E_RNA) where: Base-Base interactions energy: -228.985 where: short stacking energy: -128.981 Base-Backbone interact. energy: -0.267 local terms energy: -155.985432 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -18.241 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: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -336.408935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.408935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.550420 (E_RNA) where: Base-Base interactions energy: -211.353 where: short stacking energy: -105.069 Base-Backbone interact. energy: 0.288 local terms energy: -125.486111 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -12.589 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: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -698.952543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.952543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.093976 (E_RNA) where: Base-Base interactions energy: -474.557 where: short stacking energy: -228.520 Base-Backbone interact. energy: -0.802 local terms energy: -223.734825 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -65.625 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -637.393724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.393724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.601424 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -204.873 Base-Backbone interact. energy: -0.775 local terms energy: -217.347192 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -59.152 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -613.629566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.629566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.629566 (E_RNA) where: Base-Base interactions energy: -420.675 where: short stacking energy: -189.881 Base-Backbone interact. energy: -2.052 local terms energy: -190.902800 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -51.477 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: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -596.463752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.463752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.492106 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -188.889 Base-Backbone interact. energy: -0.143 local terms energy: -201.211285 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -53.657 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: 55 Temperature: 1.100000 Total energy: -500.972571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.972571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.030012 (E_RNA) where: Base-Base interactions energy: -317.423 where: short stacking energy: -160.233 Base-Backbone interact. energy: 0.364 local terms energy: -183.970688 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -47.051 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: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -483.835518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.835518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.883787 (E_RNA) where: Base-Base interactions energy: -308.817 where: short stacking energy: -157.813 Base-Backbone interact. energy: -1.207 local terms energy: -173.859730 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -41.600 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: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -393.275866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.275866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.683125 (E_RNA) where: Base-Base interactions energy: -253.013 where: short stacking energy: -109.336 Base-Backbone interact. energy: -0.804 local terms energy: -139.866074 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -15.871 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -381.631827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.631827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.676854 (E_RNA) where: Base-Base interactions energy: -226.567 where: short stacking energy: -114.728 Base-Backbone interact. energy: -0.264 local terms energy: -154.845530 where: bonds (distance) C4'-P energy: -38.277 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -22.634 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: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -337.906272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.906272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.207197 (E_RNA) where: Base-Base interactions energy: -202.645 where: short stacking energy: -107.952 Base-Backbone interact. energy: -1.786 local terms energy: -133.775806 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -344.377621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.377621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.709878 (E_RNA) where: Base-Base interactions energy: -195.642 where: short stacking energy: -103.650 Base-Backbone interact. energy: 0.705 local terms energy: -149.772568 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -22.713 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: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -693.620107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.620107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.790677 (E_RNA) where: Base-Base interactions energy: -465.746 where: short stacking energy: -229.102 Base-Backbone interact. energy: 0.115 local terms energy: -228.158918 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -66.330 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -632.670022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.670022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.971925 (E_RNA) where: Base-Base interactions energy: -417.044 where: short stacking energy: -193.272 Base-Backbone interact. energy: -0.297 local terms energy: -215.630840 where: bonds (distance) C4'-P energy: -44.524 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -55.323 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -597.529547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.529547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.551553 (E_RNA) where: Base-Base interactions energy: -387.749 where: short stacking energy: -200.244 Base-Backbone interact. energy: -0.603 local terms energy: -209.199373 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -59.666 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -588.393110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.393110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.431131 (E_RNA) where: Base-Base interactions energy: -407.401 where: short stacking energy: -179.765 Base-Backbone interact. energy: 1.149 local terms energy: -182.179129 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -37.780 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: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -504.222533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.222533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.362476 (E_RNA) where: Base-Base interactions energy: -320.746 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.058 local terms energy: -183.558036 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -38.565 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: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -478.893065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.893065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.019994 (E_RNA) where: Base-Base interactions energy: -311.623 where: short stacking energy: -151.642 Base-Backbone interact. energy: -2.133 local terms energy: -165.263958 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -35.439 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: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -387.927036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.927036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.928679 (E_RNA) where: Base-Base interactions energy: -226.406 where: short stacking energy: -125.468 Base-Backbone interact. energy: -0.122 local terms energy: -161.400370 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -29.710 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: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -431.822484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.822484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.899566 (E_RNA) where: Base-Base interactions energy: -274.518 where: short stacking energy: -137.231 Base-Backbone interact. energy: -1.492 local terms energy: -155.889862 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -26.016 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: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -361.261002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.261002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.308072 (E_RNA) where: Base-Base interactions energy: -204.230 where: short stacking energy: -124.180 Base-Backbone interact. energy: -0.130 local terms energy: -156.948392 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -25.529 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: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -334.746966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.746966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.073511 (E_RNA) where: Base-Base interactions energy: -190.339 where: short stacking energy: -104.740 Base-Backbone interact. energy: 0.020 local terms energy: -144.754703 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -34.542 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -23.602 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: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -692.893619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.893619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.893619 (E_RNA) where: Base-Base interactions energy: -465.550 where: short stacking energy: -229.076 Base-Backbone interact. energy: 1.122 local terms energy: -228.465250 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -36.398 tors. eta vs tors. theta energy: -64.703 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: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -622.045203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.045203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.124460 (E_RNA) where: Base-Base interactions energy: -414.759 where: short stacking energy: -203.059 Base-Backbone interact. energy: -0.374 local terms energy: -206.991037 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -629.638114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.638114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.669531 (E_RNA) where: Base-Base interactions energy: -424.382 where: short stacking energy: -213.244 Base-Backbone interact. energy: -0.096 local terms energy: -205.191925 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -65.776 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -584.700572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.700572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.967328 (E_RNA) where: Base-Base interactions energy: -400.200 where: short stacking energy: -177.432 Base-Backbone interact. energy: 1.928 local terms energy: -186.695202 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -39.381 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -518.909672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.909672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.098398 (E_RNA) where: Base-Base interactions energy: -333.154 where: short stacking energy: -190.912 Base-Backbone interact. energy: -1.096 local terms energy: -184.848242 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -47.444 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: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -486.064353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.064353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.200892 (E_RNA) where: Base-Base interactions energy: -300.389 where: short stacking energy: -138.187 Base-Backbone interact. energy: -0.348 local terms energy: -185.463641 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -372.839552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.839552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.860362 (E_RNA) where: Base-Base interactions energy: -220.213 where: short stacking energy: -114.561 Base-Backbone interact. energy: -0.957 local terms energy: -151.690037 where: bonds (distance) C4'-P energy: -35.413 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -362.615530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.615530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.717165 (E_RNA) where: Base-Base interactions energy: -219.259 where: short stacking energy: -123.962 Base-Backbone interact. energy: -0.951 local terms energy: -142.507105 where: bonds (distance) C4'-P energy: -31.830 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -392.082539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.082539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.082539 (E_RNA) where: Base-Base interactions energy: -254.962 where: short stacking energy: -116.001 Base-Backbone interact. energy: -0.724 local terms energy: -136.396353 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -26.571 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: 57 Temperature: 1.350000 Total energy: -334.606305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.606305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.872299 (E_RNA) where: Base-Base interactions energy: -192.376 where: short stacking energy: -100.688 Base-Backbone interact. energy: 0.084 local terms energy: -142.580070 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -22.614 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: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -693.979567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.979567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.044834 (E_RNA) where: Base-Base interactions energy: -463.008 where: short stacking energy: -215.770 Base-Backbone interact. energy: -0.278 local terms energy: -230.759173 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -62.087 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: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -620.154443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.154443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.475184 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -196.299 Base-Backbone interact. energy: -1.470 local terms energy: -216.174827 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -58.885 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: 58 Temperature: 1.000000 Total energy: -618.783549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.783549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.890892 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -213.173 Base-Backbone interact. energy: -0.716 local terms energy: -198.462550 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -57.343 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: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -600.577304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.577304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.819981 (E_RNA) where: Base-Base interactions energy: -404.338 where: short stacking energy: -174.145 Base-Backbone interact. energy: -1.352 local terms energy: -195.130668 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -497.255176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.255176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.359575 (E_RNA) where: Base-Base interactions energy: -325.627 where: short stacking energy: -173.421 Base-Backbone interact. energy: 0.856 local terms energy: -172.588276 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -476.417767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.417767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.563254 (E_RNA) where: Base-Base interactions energy: -310.012 where: short stacking energy: -158.027 Base-Backbone interact. energy: 1.030 local terms energy: -167.581127 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -37.920 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -366.865752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.865752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.880138 (E_RNA) where: Base-Base interactions energy: -219.069 where: short stacking energy: -113.576 Base-Backbone interact. energy: -0.429 local terms energy: -147.381820 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -355.936665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.936665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.994790 (E_RNA) where: Base-Base interactions energy: -218.122 where: short stacking energy: -105.388 Base-Backbone interact. energy: -0.783 local terms energy: -137.090090 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -343.293653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.293653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.524280 (E_RNA) where: Base-Base interactions energy: -200.214 where: short stacking energy: -103.322 Base-Backbone interact. energy: 0.301 local terms energy: -143.611344 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -20.942 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: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -380.413319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.413319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.636802 (E_RNA) where: Base-Base interactions energy: -232.093 where: short stacking energy: -104.367 Base-Backbone interact. energy: 1.945 local terms energy: -150.489686 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -24.021 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: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -670.643391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.643391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.720130 (E_RNA) where: Base-Base interactions energy: -455.392 where: short stacking energy: -201.274 Base-Backbone interact. energy: -0.341 local terms energy: -214.987694 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -60.222 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: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -626.007797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.007797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.071826 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -214.844 Base-Backbone interact. energy: -2.111 local terms energy: -204.769623 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -61.034 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: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -625.249799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.249799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.413911 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -197.648 Base-Backbone interact. energy: -0.164 local terms energy: -198.117660 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -56.922 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -596.733116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.733116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029105 (E_RNA) where: Base-Base interactions energy: -417.255 where: short stacking energy: -191.781 Base-Backbone interact. energy: -0.076 local terms energy: -179.697730 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -528.851316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.851316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.965005 (E_RNA) where: Base-Base interactions energy: -339.296 where: short stacking energy: -185.943 Base-Backbone interact. energy: 1.240 local terms energy: -190.908269 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -456.309721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.309721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.698475 (E_RNA) where: Base-Base interactions energy: -288.549 where: short stacking energy: -145.134 Base-Backbone interact. energy: -0.895 local terms energy: -167.254232 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -410.840173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.840173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.007040 (E_RNA) where: Base-Base interactions energy: -242.841 where: short stacking energy: -129.317 Base-Backbone interact. energy: -0.241 local terms energy: -167.924717 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -358.393795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.393795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.519018 (E_RNA) where: Base-Base interactions energy: -215.779 where: short stacking energy: -105.371 Base-Backbone interact. energy: -0.570 local terms energy: -142.169897 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -18.856 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: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -352.484544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.484544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.753240 (E_RNA) where: Base-Base interactions energy: -206.977 where: short stacking energy: -111.990 Base-Backbone interact. energy: 0.604 local terms energy: -146.380161 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -345.506278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.506278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.604717 (E_RNA) where: Base-Base interactions energy: -199.507 where: short stacking energy: -94.660 Base-Backbone interact. energy: -1.677 local terms energy: -144.420674 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -15.915 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: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -666.236930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.236930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.406971 (E_RNA) where: Base-Base interactions energy: -453.690 where: short stacking energy: -222.642 Base-Backbone interact. energy: -0.292 local terms energy: -212.424686 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -63.942 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -618.364311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.364311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.536759 (E_RNA) where: Base-Base interactions energy: -414.124 where: short stacking energy: -207.144 Base-Backbone interact. energy: 0.325 local terms energy: -204.737130 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -57.095 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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -614.137177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.137177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.170638 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -180.954 Base-Backbone interact. energy: 2.416 local terms energy: -200.288759 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -52.790 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -596.554199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.554199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.593795 (E_RNA) where: Base-Base interactions energy: -400.711 where: short stacking energy: -182.823 Base-Backbone interact. energy: -0.210 local terms energy: -195.672550 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -524.937937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.937937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.134978 (E_RNA) where: Base-Base interactions energy: -363.203 where: short stacking energy: -161.630 Base-Backbone interact. energy: 0.946 local terms energy: -162.878678 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -35.287 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: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -459.331530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.331530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.809114 (E_RNA) where: Base-Base interactions energy: -302.605 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.613 local terms energy: -156.591365 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -421.404111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.404111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.595064 (E_RNA) where: Base-Base interactions energy: -265.422 where: short stacking energy: -140.831 Base-Backbone interact. energy: -0.220 local terms energy: -155.953694 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -32.605 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: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -382.692694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.692694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.843041 (E_RNA) where: Base-Base interactions energy: -234.500 where: short stacking energy: -127.473 Base-Backbone interact. energy: 0.119 local terms energy: -148.461900 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -21.625 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: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -341.074794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.074794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.786231 (E_RNA) where: Base-Base interactions energy: -192.121 where: short stacking energy: -97.357 Base-Backbone interact. energy: -0.261 local terms energy: -149.404196 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -18.671 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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -326.830444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.830444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.888089 (E_RNA) where: Base-Base interactions energy: -197.574 where: short stacking energy: -94.596 Base-Backbone interact. energy: -0.645 local terms energy: -128.669898 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -10.871 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -700.133585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.133585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.149543 (E_RNA) where: Base-Base interactions energy: -467.970 where: short stacking energy: -224.695 Base-Backbone interact. energy: 0.422 local terms energy: -232.601480 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -66.775 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: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -643.675454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.675454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.033595 (E_RNA) where: Base-Base interactions energy: -446.322 where: short stacking energy: -206.294 Base-Backbone interact. energy: -0.247 local terms energy: -197.464261 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -31.298 tors. eta vs tors. theta energy: -53.990 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: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -613.978326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.978326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.992814 (E_RNA) where: Base-Base interactions energy: -411.771 where: short stacking energy: -199.156 Base-Backbone interact. energy: -0.243 local terms energy: -201.978678 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -35.824 tors. eta vs tors. theta energy: -62.081 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -616.425834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.425834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.563308 (E_RNA) where: Base-Base interactions energy: -423.670 where: short stacking energy: -206.387 Base-Backbone interact. energy: 0.193 local terms energy: -193.087188 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -59.012 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: 61 Temperature: 1.100000 Total energy: -507.605693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.605693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.023759 (E_RNA) where: Base-Base interactions energy: -314.361 where: short stacking energy: -163.482 Base-Backbone interact. energy: 1.696 local terms energy: -195.359066 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -40.227 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -44.645 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: 61 Temperature: 1.150000 Total energy: -474.486420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.486420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.555607 (E_RNA) where: Base-Base interactions energy: -294.435 where: short stacking energy: -146.453 Base-Backbone interact. energy: -1.214 local terms energy: -178.906808 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -35.332 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: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -393.161611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.161611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.872943 (E_RNA) where: Base-Base interactions energy: -227.498 where: short stacking energy: -120.738 Base-Backbone interact. energy: -0.296 local terms energy: -166.078648 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -23.029 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -368.215979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.215979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.392274 (E_RNA) where: Base-Base interactions energy: -245.384 where: short stacking energy: -107.640 Base-Backbone interact. energy: 1.918 local terms energy: -124.926029 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -17.800 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: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -360.418397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.418397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.554563 (E_RNA) where: Base-Base interactions energy: -207.010 where: short stacking energy: -116.579 Base-Backbone interact. energy: -0.001 local terms energy: -153.543412 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -344.185732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.185732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.278021 (E_RNA) where: Base-Base interactions energy: -211.362 where: short stacking energy: -105.901 Base-Backbone interact. energy: 0.970 local terms energy: -133.886012 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -30.254 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: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -702.241515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.241515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.327911 (E_RNA) where: Base-Base interactions energy: -471.160 where: short stacking energy: -240.300 Base-Backbone interact. energy: 0.910 local terms energy: -232.077398 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -65.254 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: 62 Temperature: 0.950000 Total energy: -643.196651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.196651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.487423 (E_RNA) where: Base-Base interactions energy: -440.148 where: short stacking energy: -205.815 Base-Backbone interact. energy: 0.672 local terms energy: -204.012224 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -636.716724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.716724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.787239 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -213.605 Base-Backbone interact. energy: -0.331 local terms energy: -208.196514 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -62.447 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: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -595.878333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.878333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.901955 (E_RNA) where: Base-Base interactions energy: -396.237 where: short stacking energy: -193.324 Base-Backbone interact. energy: -0.343 local terms energy: -199.322587 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -53.269 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: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -505.307990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.307990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.695535 (E_RNA) where: Base-Base interactions energy: -316.801 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.910 local terms energy: -187.984302 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -474.348219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.348219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.575882 (E_RNA) where: Base-Base interactions energy: -288.412 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.468 local terms energy: -185.696114 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -396.391802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.391802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.815499 (E_RNA) where: Base-Base interactions energy: -241.814 where: short stacking energy: -123.885 Base-Backbone interact. energy: 0.652 local terms energy: -155.653876 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -27.357 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: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -372.438968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.438968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.628604 (E_RNA) where: Base-Base interactions energy: -225.091 where: short stacking energy: -130.778 Base-Backbone interact. energy: -0.250 local terms energy: -147.287253 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -356.274651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.274651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.655815 (E_RNA) where: Base-Base interactions energy: -215.929 where: short stacking energy: -120.690 Base-Backbone interact. energy: 0.858 local terms energy: -141.584935 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -21.976 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -333.100887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.100887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.382636 (E_RNA) where: Base-Base interactions energy: -204.639 where: short stacking energy: -111.079 Base-Backbone interact. energy: -0.376 local terms energy: -128.368067 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -18.206 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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -689.300430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.300430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.359814 (E_RNA) where: Base-Base interactions energy: -469.328 where: short stacking energy: -224.662 Base-Backbone interact. energy: 1.881 local terms energy: -221.912792 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -39.874 flat angles C4'-P-C4' energy: -50.006 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -63.972 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: 63 Temperature: 0.950000 Total energy: -644.904518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.904518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.005903 (E_RNA) where: Base-Base interactions energy: -440.826 where: short stacking energy: -206.769 Base-Backbone interact. energy: -0.739 local terms energy: -203.440716 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -53.905 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: 63 Temperature: 1.000000 Total energy: -663.074329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.074329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.138186 (E_RNA) where: Base-Base interactions energy: -441.464 where: short stacking energy: -223.784 Base-Backbone interact. energy: -0.177 local terms energy: -221.497190 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -69.109 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -607.962471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.962471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.092797 (E_RNA) where: Base-Base interactions energy: -402.778 where: short stacking energy: -202.542 Base-Backbone interact. energy: -0.150 local terms energy: -205.164564 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -59.711 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -501.577110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.577110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.832701 (E_RNA) where: Base-Base interactions energy: -318.485 where: short stacking energy: -153.810 Base-Backbone interact. energy: -0.543 local terms energy: -182.804539 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -448.966625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.966625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.163703 (E_RNA) where: Base-Base interactions energy: -274.988 where: short stacking energy: -138.219 Base-Backbone interact. energy: -1.401 local terms energy: -172.775165 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -401.498947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.498947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.682034 (E_RNA) where: Base-Base interactions energy: -242.581 where: short stacking energy: -133.558 Base-Backbone interact. energy: -0.246 local terms energy: -158.854536 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -369.754862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.754862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.754862 (E_RNA) where: Base-Base interactions energy: -228.711 where: short stacking energy: -120.885 Base-Backbone interact. energy: -0.065 local terms energy: -140.979167 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -27.627 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -368.942925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.942925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.105470 (E_RNA) where: Base-Base interactions energy: -226.760 where: short stacking energy: -101.686 Base-Backbone interact. energy: 3.582 local terms energy: -145.926901 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -22.219 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: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -351.047671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.047671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.222014 (E_RNA) where: Base-Base interactions energy: -221.794 where: short stacking energy: -107.358 Base-Backbone interact. energy: -1.231 local terms energy: -128.196327 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -19.089 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: 64 Temperature: 0.900000 Total energy: -694.380015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.380015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.625648 (E_RNA) where: Base-Base interactions energy: -462.054 where: short stacking energy: -225.395 Base-Backbone interact. energy: 0.612 local terms energy: -233.182955 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -32.629 tors. eta vs tors. theta energy: -71.164 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: 64 Temperature: 0.950000 Total energy: -646.214296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.214296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.259621 (E_RNA) where: Base-Base interactions energy: -447.364 where: short stacking energy: -198.599 Base-Backbone interact. energy: -0.795 local terms energy: -198.100120 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -49.823 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: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -646.274961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.274961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.427548 (E_RNA) where: Base-Base interactions energy: -437.008 where: short stacking energy: -216.474 Base-Backbone interact. energy: -0.804 local terms energy: -208.616024 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -46.047 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -63.801 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -593.375540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.375540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.377373 (E_RNA) where: Base-Base interactions energy: -390.091 where: short stacking energy: -190.777 Base-Backbone interact. energy: -0.038 local terms energy: -203.248142 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -55.379 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: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -507.893176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.893176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.965559 (E_RNA) where: Base-Base interactions energy: -323.560 where: short stacking energy: -162.755 Base-Backbone interact. energy: -1.102 local terms energy: -183.303719 where: bonds (distance) C4'-P energy: -38.427 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -43.764 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: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -453.660594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.660594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.822269 (E_RNA) where: Base-Base interactions energy: -287.026 where: short stacking energy: -148.463 Base-Backbone interact. energy: 1.133 local terms energy: -167.929191 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -433.513351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.513351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.553107 (E_RNA) where: Base-Base interactions energy: -269.832 where: short stacking energy: -134.856 Base-Backbone interact. energy: 0.350 local terms energy: -164.071199 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -40.838 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: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -378.603916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.603916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.767413 (E_RNA) where: Base-Base interactions energy: -229.607 where: short stacking energy: -135.192 Base-Backbone interact. energy: -0.905 local terms energy: -148.255976 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -374.817679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.817679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.923973 (E_RNA) where: Base-Base interactions energy: -236.304 where: short stacking energy: -103.242 Base-Backbone interact. energy: -1.110 local terms energy: -137.509785 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -19.692 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: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -345.743920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.743920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.831282 (E_RNA) where: Base-Base interactions energy: -198.552 where: short stacking energy: -103.334 Base-Backbone interact. energy: -0.246 local terms energy: -147.033186 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -681.385682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.385682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.797067 (E_RNA) where: Base-Base interactions energy: -457.492 where: short stacking energy: -222.993 Base-Backbone interact. energy: -0.064 local terms energy: -224.241849 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -49.245 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -67.349 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -644.609774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.609774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.620197 (E_RNA) where: Base-Base interactions energy: -420.454 where: short stacking energy: -210.375 Base-Backbone interact. energy: -0.186 local terms energy: -223.980120 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -60.110 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -621.520691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.520691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.868360 (E_RNA) where: Base-Base interactions energy: -429.545 where: short stacking energy: -190.902 Base-Backbone interact. energy: -0.809 local terms energy: -191.513512 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -608.937631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.937631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.260332 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -195.155 Base-Backbone interact. energy: 0.054 local terms energy: -211.140656 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -47.809 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -56.890 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: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -512.761291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.761291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.859090 (E_RNA) where: Base-Base interactions energy: -328.807 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.090 local terms energy: -183.962274 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -42.284 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: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -450.160288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.160288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.485746 (E_RNA) where: Base-Base interactions energy: -294.889 where: short stacking energy: -139.492 Base-Backbone interact. energy: 2.921 local terms energy: -158.517650 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -403.686653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.686653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.971786 (E_RNA) where: Base-Base interactions energy: -250.264 where: short stacking energy: -142.701 Base-Backbone interact. energy: 0.419 local terms energy: -154.126573 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -37.037 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -29.417 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -390.556785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.556785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.739454 (E_RNA) where: Base-Base interactions energy: -234.174 where: short stacking energy: -108.181 Base-Backbone interact. energy: 0.174 local terms energy: -156.739287 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -27.995 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: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -379.654333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.654333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.046143 (E_RNA) where: Base-Base interactions energy: -224.706 where: short stacking energy: -109.509 Base-Backbone interact. energy: -0.409 local terms energy: -154.930963 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -375.960295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.960295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.115810 (E_RNA) where: Base-Base interactions energy: -224.303 where: short stacking energy: -123.317 Base-Backbone interact. energy: 0.518 local terms energy: -152.331081 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -20.305 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -696.181130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.181130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.236833 (E_RNA) where: Base-Base interactions energy: -457.765 where: short stacking energy: -233.307 Base-Backbone interact. energy: -0.433 local terms energy: -238.038031 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -67.977 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -653.853384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.853384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.937755 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -217.067 Base-Backbone interact. energy: -0.386 local terms energy: -219.914108 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -64.100 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -618.203636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.203636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.281594 (E_RNA) where: Base-Base interactions energy: -410.941 where: short stacking energy: -192.243 Base-Backbone interact. energy: -0.298 local terms energy: -207.042188 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -45.404 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -597.437080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.437080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.558779 (E_RNA) where: Base-Base interactions energy: -383.964 where: short stacking energy: -187.708 Base-Backbone interact. energy: -0.611 local terms energy: -212.983448 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -43.785 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -57.121 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -489.125993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.125993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.539144 (E_RNA) where: Base-Base interactions energy: -298.511 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.609 local terms energy: -190.418557 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -46.344 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: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -476.261463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.261463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.446766 (E_RNA) where: Base-Base interactions energy: -314.957 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.601 local terms energy: -160.888324 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -34.832 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -426.539867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.539867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.670018 (E_RNA) where: Base-Base interactions energy: -261.364 where: short stacking energy: -151.602 Base-Backbone interact. energy: -0.130 local terms energy: -165.176179 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -38.118 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: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -388.452539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.452539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.758981 (E_RNA) where: Base-Base interactions energy: -242.380 where: short stacking energy: -121.841 Base-Backbone interact. energy: -0.732 local terms energy: -145.647171 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -335.781682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.781682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.781682 (E_RNA) where: Base-Base interactions energy: -208.293 where: short stacking energy: -107.197 Base-Backbone interact. energy: -1.195 local terms energy: -126.293481 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -4.539 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: 66 Temperature: 1.350000 Total energy: -342.932521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.932521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.078350 (E_RNA) where: Base-Base interactions energy: -205.376 where: short stacking energy: -113.767 Base-Backbone interact. energy: -0.294 local terms energy: -137.408970 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -18.921 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: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -675.318154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.318154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.477952 (E_RNA) where: Base-Base interactions energy: -463.800 where: short stacking energy: -224.750 Base-Backbone interact. energy: 0.247 local terms energy: -211.924474 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -62.431 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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -662.814573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.814573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.885837 (E_RNA) where: Base-Base interactions energy: -440.860 where: short stacking energy: -218.745 Base-Backbone interact. energy: -0.327 local terms energy: -221.698843 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -67.736 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -625.015661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.015661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.167924 (E_RNA) where: Base-Base interactions energy: -423.233 where: short stacking energy: -184.746 Base-Backbone interact. energy: -2.323 local terms energy: -199.612282 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -47.181 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: 67 Temperature: 1.050000 Total energy: -589.071830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.071830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.135916 (E_RNA) where: Base-Base interactions energy: -382.254 where: short stacking energy: -182.381 Base-Backbone interact. energy: -0.379 local terms energy: -206.503182 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -475.906214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.906214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.011012 (E_RNA) where: Base-Base interactions energy: -283.714 where: short stacking energy: -149.575 Base-Backbone interact. energy: -0.725 local terms energy: -191.571829 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -494.786411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.786411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.786411 (E_RNA) where: Base-Base interactions energy: -323.536 where: short stacking energy: -154.751 Base-Backbone interact. energy: -1.073 local terms energy: -170.177741 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -42.074 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: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -401.614680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.614680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.718120 (E_RNA) where: Base-Base interactions energy: -238.996 where: short stacking energy: -97.597 Base-Backbone interact. energy: -1.285 local terms energy: -161.437094 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -21.880 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: 67 Temperature: 1.250000 Total energy: -399.795264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.795264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.885877 (E_RNA) where: Base-Base interactions energy: -244.189 where: short stacking energy: -109.998 Base-Backbone interact. energy: -0.851 local terms energy: -154.846095 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -14.667 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: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -341.841612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.841612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.844839 (E_RNA) where: Base-Base interactions energy: -203.070 where: short stacking energy: -97.306 Base-Backbone interact. energy: 0.495 local terms energy: -139.269759 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -11.079 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: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -342.337938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.337938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.767594 (E_RNA) where: Base-Base interactions energy: -200.362 where: short stacking energy: -97.482 Base-Backbone interact. energy: -0.826 local terms energy: -141.578862 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -11.103 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: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -667.052127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.052127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.177724 (E_RNA) where: Base-Base interactions energy: -439.671 where: short stacking energy: -220.541 Base-Backbone interact. energy: -0.515 local terms energy: -226.992037 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -67.325 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -658.284120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.284120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.365889 (E_RNA) where: Base-Base interactions energy: -440.190 where: short stacking energy: -212.083 Base-Backbone interact. energy: 0.035 local terms energy: -218.210248 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -59.564 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -614.604320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.604320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.798756 (E_RNA) where: Base-Base interactions energy: -409.664 where: short stacking energy: -199.027 Base-Backbone interact. energy: -0.110 local terms energy: -205.024758 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -45.304 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -57.937 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -580.533977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.533977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.646028 (E_RNA) where: Base-Base interactions energy: -382.495 where: short stacking energy: -183.324 Base-Backbone interact. energy: -0.014 local terms energy: -198.137571 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -55.744 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -504.727919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.727919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.755525 (E_RNA) where: Base-Base interactions energy: -332.594 where: short stacking energy: -175.824 Base-Backbone interact. energy: -0.334 local terms energy: -171.827331 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -490.911284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.911284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.040596 (E_RNA) where: Base-Base interactions energy: -306.903 where: short stacking energy: -141.362 Base-Backbone interact. energy: -1.123 local terms energy: -183.014370 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -422.719584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.719584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.760843 (E_RNA) where: Base-Base interactions energy: -249.952 where: short stacking energy: -116.691 Base-Backbone interact. energy: -0.319 local terms energy: -172.489909 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -22.282 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: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -380.301300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.301300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.340337 (E_RNA) where: Base-Base interactions energy: -239.380 where: short stacking energy: -114.209 Base-Backbone interact. energy: -0.198 local terms energy: -140.762232 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -27.885 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: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -343.219966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.219966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.233519 (E_RNA) where: Base-Base interactions energy: -205.558 where: short stacking energy: -87.937 Base-Backbone interact. energy: 1.083 local terms energy: -138.758889 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -12.802 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -356.345437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.345437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.445997 (E_RNA) where: Base-Base interactions energy: -212.768 where: short stacking energy: -111.311 Base-Backbone interact. energy: 3.994 local terms energy: -147.672079 where: bonds (distance) C4'-P energy: -38.936 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -21.816 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: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -671.328842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.328842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.462981 (E_RNA) where: Base-Base interactions energy: -455.350 where: short stacking energy: -225.319 Base-Backbone interact. energy: -0.845 local terms energy: -215.267908 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -65.555 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: 69 Temperature: 0.950000 Total energy: -656.067740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.067740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.099590 (E_RNA) where: Base-Base interactions energy: -426.657 where: short stacking energy: -207.054 Base-Backbone interact. energy: -0.314 local terms energy: -229.128682 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -68.073 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: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -618.577271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.577271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.762220 (E_RNA) where: Base-Base interactions energy: -439.211 where: short stacking energy: -189.795 Base-Backbone interact. energy: -0.629 local terms energy: -178.922695 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -46.417 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: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -572.596664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.744700 (E_RNA) where: Base-Base interactions energy: -382.210 where: short stacking energy: -174.183 Base-Backbone interact. energy: -0.251 local terms energy: -190.282995 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -47.526 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: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -500.100640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.100640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.225514 (E_RNA) where: Base-Base interactions energy: -326.108 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.180 local terms energy: -173.937398 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -39.685 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: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -488.481173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.481173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.921872 (E_RNA) where: Base-Base interactions energy: -315.820 where: short stacking energy: -144.541 Base-Backbone interact. energy: -0.642 local terms energy: -172.459294 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -430.362162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.362162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.377658 (E_RNA) where: Base-Base interactions energy: -267.182 where: short stacking energy: -136.779 Base-Backbone interact. energy: -0.093 local terms energy: -163.102457 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -382.302668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.302668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.426696 (E_RNA) where: Base-Base interactions energy: -241.039 where: short stacking energy: -109.504 Base-Backbone interact. energy: -0.269 local terms energy: -141.118505 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -24.433 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -351.969958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.969958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.317810 (E_RNA) where: Base-Base interactions energy: -208.140 where: short stacking energy: -97.883 Base-Backbone interact. energy: -0.721 local terms energy: -143.457298 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -336.732832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.732832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.855143 (E_RNA) where: Base-Base interactions energy: -206.676 where: short stacking energy: -113.544 Base-Backbone interact. energy: -0.425 local terms energy: -129.754390 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -18.973 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: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -677.367194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.367194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.432971 (E_RNA) where: Base-Base interactions energy: -450.337 where: short stacking energy: -225.184 Base-Backbone interact. energy: -0.080 local terms energy: -227.015995 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -67.135 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: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -631.261656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.261656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.339531 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -194.499 Base-Backbone interact. energy: -0.952 local terms energy: -206.835229 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -58.901 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -622.934028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.934028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.202969 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -184.228 Base-Backbone interact. energy: -1.595 local terms energy: -202.806386 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -55.593 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: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -571.757128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.757128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.901721 (E_RNA) where: Base-Base interactions energy: -378.025 where: short stacking energy: -183.417 Base-Backbone interact. energy: -0.530 local terms energy: -193.347354 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -486.759161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.759161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.947468 (E_RNA) where: Base-Base interactions energy: -314.012 where: short stacking energy: -168.511 Base-Backbone interact. energy: -1.326 local terms energy: -171.610138 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -490.918223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.918223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.085321 (E_RNA) where: Base-Base interactions energy: -313.649 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.438 local terms energy: -176.997788 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -394.942000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.942000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.244370 (E_RNA) where: Base-Base interactions energy: -236.173 where: short stacking energy: -125.474 Base-Backbone interact. energy: 2.220 local terms energy: -161.290990 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -25.602 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: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -394.227690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.227690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.351655 (E_RNA) where: Base-Base interactions energy: -243.197 where: short stacking energy: -117.973 Base-Backbone interact. energy: 0.087 local terms energy: -151.241119 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -20.004 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: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -357.592344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.592344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.643253 (E_RNA) where: Base-Base interactions energy: -202.335 where: short stacking energy: -104.278 Base-Backbone interact. energy: -0.647 local terms energy: -154.661641 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -28.659 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: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -320.859826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.859826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.084982 (E_RNA) where: Base-Base interactions energy: -194.086 where: short stacking energy: -91.039 Base-Backbone interact. energy: 1.516 local terms energy: -128.514601 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -10.851 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: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -674.173910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.173910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.181354 (E_RNA) where: Base-Base interactions energy: -451.010 where: short stacking energy: -231.026 Base-Backbone interact. energy: 2.930 local terms energy: -226.101442 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -64.302 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: 71 Temperature: 0.950000 Total energy: -638.703871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.703871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.703871 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -197.912 Base-Backbone interact. energy: 0.354 local terms energy: -218.789686 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -58.314 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -640.131137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.131137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.184952 (E_RNA) where: Base-Base interactions energy: -435.519 where: short stacking energy: -209.862 Base-Backbone interact. energy: 1.051 local terms energy: -205.716425 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -62.362 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: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -576.390027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.390027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.416676 (E_RNA) where: Base-Base interactions energy: -375.662 where: short stacking energy: -178.410 Base-Backbone interact. energy: 0.303 local terms energy: -201.057321 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -490.789531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.789531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.872302 (E_RNA) where: Base-Base interactions energy: -314.330 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.213 local terms energy: -176.328550 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -495.871206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.871206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.974174 (E_RNA) where: Base-Base interactions energy: -308.428 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.088 local terms energy: -187.458363 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -44.109 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: 71 Temperature: 1.200000 Total energy: -393.456304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.456304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.456304 (E_RNA) where: Base-Base interactions energy: -232.684 where: short stacking energy: -121.481 Base-Backbone interact. energy: -1.077 local terms energy: -159.695347 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -28.485 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: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -387.965527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.965527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.070063 (E_RNA) where: Base-Base interactions energy: -212.881 where: short stacking energy: -123.051 Base-Backbone interact. energy: 1.119 local terms energy: -176.307769 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -28.694 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: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -354.330636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.330636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.405373 (E_RNA) where: Base-Base interactions energy: -210.300 where: short stacking energy: -109.283 Base-Backbone interact. energy: -0.434 local terms energy: -143.671614 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -19.374 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: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -334.097172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.097172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.368355 (E_RNA) where: Base-Base interactions energy: -198.398 where: short stacking energy: -102.532 Base-Backbone interact. energy: 0.202 local terms energy: -136.172585 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -18.797 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: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -672.942177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.942177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.952460 (E_RNA) where: Base-Base interactions energy: -450.756 where: short stacking energy: -221.547 Base-Backbone interact. energy: -0.116 local terms energy: -222.079928 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -34.932 tors. eta vs tors. theta energy: -64.167 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -635.179204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.179204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.217737 (E_RNA) where: Base-Base interactions energy: -436.644 where: short stacking energy: -185.168 Base-Backbone interact. energy: -0.688 local terms energy: -197.885698 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -641.967476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.967476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.006632 (E_RNA) where: Base-Base interactions energy: -437.348 where: short stacking energy: -202.950 Base-Backbone interact. energy: -0.209 local terms energy: -204.449164 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -60.551 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -590.187727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.187727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.235412 (E_RNA) where: Base-Base interactions energy: -392.729 where: short stacking energy: -188.495 Base-Backbone interact. energy: -0.024 local terms energy: -197.482778 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -56.330 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: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -541.316785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.316785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.338233 (E_RNA) where: Base-Base interactions energy: -359.999 where: short stacking energy: -170.498 Base-Backbone interact. energy: -2.202 local terms energy: -179.137531 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -458.298835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.298835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.539793 (E_RNA) where: Base-Base interactions energy: -299.369 where: short stacking energy: -138.565 Base-Backbone interact. energy: -0.412 local terms energy: -158.758932 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -420.799468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.799468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.920509 (E_RNA) where: Base-Base interactions energy: -253.974 where: short stacking energy: -138.389 Base-Backbone interact. energy: -0.517 local terms energy: -166.428924 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -37.005 flat angles C4'-P-C4' energy: -37.985 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -37.912 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: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -372.577297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.577297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.621130 (E_RNA) where: Base-Base interactions energy: -214.505 where: short stacking energy: -102.658 Base-Backbone interact. energy: -0.473 local terms energy: -157.643257 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -363.544386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.544386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.146416 (E_RNA) where: Base-Base interactions energy: -209.345 where: short stacking energy: -111.637 Base-Backbone interact. energy: -0.277 local terms energy: -154.524181 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -21.401 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: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -341.911658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.911658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.975264 (E_RNA) where: Base-Base interactions energy: -205.570 where: short stacking energy: -100.975 Base-Backbone interact. energy: -0.386 local terms energy: -136.018666 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -18.302 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: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -669.246270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.246270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.290334 (E_RNA) where: Base-Base interactions energy: -456.763 where: short stacking energy: -221.377 Base-Backbone interact. energy: -0.063 local terms energy: -212.464930 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -65.967 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: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -636.660804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.660804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.807081 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -200.779 Base-Backbone interact. energy: -0.202 local terms energy: -200.382281 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -55.341 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: 73 Temperature: 1.000000 Total energy: -614.924294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.924294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.938403 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -173.145 Base-Backbone interact. energy: -0.579 local terms energy: -200.101018 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -35.135 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -52.797 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -565.847018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.847018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.326145 (E_RNA) where: Base-Base interactions energy: -370.679 where: short stacking energy: -182.589 Base-Backbone interact. energy: 0.210 local terms energy: -195.856397 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -44.838 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: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -541.901653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.901653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.257654 (E_RNA) where: Base-Base interactions energy: -349.353 where: short stacking energy: -174.003 Base-Backbone interact. energy: -0.022 local terms energy: -192.882317 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -49.617 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -472.334947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.334947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.494594 (E_RNA) where: Base-Base interactions energy: -289.826 where: short stacking energy: -134.166 Base-Backbone interact. energy: 0.930 local terms energy: -183.598083 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -432.875268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.875268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.867373 (E_RNA) where: Base-Base interactions energy: -260.557 where: short stacking energy: -142.902 Base-Backbone interact. energy: -0.819 local terms energy: -172.492016 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -377.465494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.465494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.638166 (E_RNA) where: Base-Base interactions energy: -222.674 where: short stacking energy: -117.016 Base-Backbone interact. energy: -0.750 local terms energy: -154.214871 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -31.900 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: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -333.516790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.516790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.927612 (E_RNA) where: Base-Base interactions energy: -197.944 where: short stacking energy: -97.629 Base-Backbone interact. energy: -0.058 local terms energy: -135.925972 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -14.723 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: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -336.979242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.979242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.087871 (E_RNA) where: Base-Base interactions energy: -204.249 where: short stacking energy: -110.558 Base-Backbone interact. energy: -0.427 local terms energy: -132.411709 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -17.979 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: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -669.242386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.242386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.415497 (E_RNA) where: Base-Base interactions energy: -435.915 where: short stacking energy: -217.490 Base-Backbone interact. energy: -0.477 local terms energy: -233.023672 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -47.276 flat angles P-C4'-P energy: -37.146 tors. eta vs tors. theta energy: -68.437 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: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -644.275633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.275633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.361065 (E_RNA) where: Base-Base interactions energy: -437.776 where: short stacking energy: -191.771 Base-Backbone interact. energy: -1.796 local terms energy: -204.788793 where: bonds (distance) C4'-P energy: -46.086 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -630.940917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.940917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.947064 (E_RNA) where: Base-Base interactions energy: -447.396 where: short stacking energy: -183.336 Base-Backbone interact. energy: 0.173 local terms energy: -183.724130 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -40.270 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -45.544 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: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -544.838071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.838071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.936850 (E_RNA) where: Base-Base interactions energy: -375.292 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.017 local terms energy: -169.628402 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -520.725473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.725473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.833546 (E_RNA) where: Base-Base interactions energy: -345.018 where: short stacking energy: -158.020 Base-Backbone interact. energy: -1.152 local terms energy: -174.663352 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -39.045 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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -468.302191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.302191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.501444 (E_RNA) where: Base-Base interactions energy: -296.562 where: short stacking energy: -138.708 Base-Backbone interact. energy: -0.972 local terms energy: -170.967076 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -36.701 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -35.872 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: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -449.178297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.178297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.454551 (E_RNA) where: Base-Base interactions energy: -273.291 where: short stacking energy: -138.096 Base-Backbone interact. energy: -0.916 local terms energy: -175.247229 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -30.113 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -409.869284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.869284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.931425 (E_RNA) where: Base-Base interactions energy: -238.134 where: short stacking energy: -123.630 Base-Backbone interact. energy: 0.306 local terms energy: -172.103639 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -40.350 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -29.727 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: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -386.674705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.674705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.144883 (E_RNA) where: Base-Base interactions energy: -236.667 where: short stacking energy: -127.910 Base-Backbone interact. energy: 0.882 local terms energy: -151.359858 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -354.529637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.529637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.071526 (E_RNA) where: Base-Base interactions energy: -206.794 where: short stacking energy: -108.380 Base-Backbone interact. energy: -0.661 local terms energy: -147.617047 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -19.929 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: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -666.121405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.121405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.263224 (E_RNA) where: Base-Base interactions energy: -446.370 where: short stacking energy: -226.849 Base-Backbone interact. energy: 0.986 local terms energy: -220.878745 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -31.899 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -67.390 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: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -647.413676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.413676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.490108 (E_RNA) where: Base-Base interactions energy: -440.564 where: short stacking energy: -209.450 Base-Backbone interact. energy: -0.213 local terms energy: -206.713156 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -42.533 flat angles P-C4'-P energy: -30.417 tors. eta vs tors. theta energy: -58.428 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -628.990704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.990704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.216852 (E_RNA) where: Base-Base interactions energy: -421.520 where: short stacking energy: -201.963 Base-Backbone interact. energy: -1.200 local terms energy: -206.497480 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -59.122 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -556.921598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.921598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.983697 (E_RNA) where: Base-Base interactions energy: -370.845 where: short stacking energy: -179.056 Base-Backbone interact. energy: -0.300 local terms energy: -185.837960 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -534.097052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.097052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.122797 (E_RNA) where: Base-Base interactions energy: -351.468 where: short stacking energy: -158.615 Base-Backbone interact. energy: -0.453 local terms energy: -182.201991 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -39.566 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: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -470.573856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.573856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.593192 (E_RNA) where: Base-Base interactions energy: -310.929 where: short stacking energy: -152.781 Base-Backbone interact. energy: -0.141 local terms energy: -159.522972 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -38.161 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: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -445.598265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.598265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.635447 (E_RNA) where: Base-Base interactions energy: -295.557 where: short stacking energy: -140.743 Base-Backbone interact. energy: -0.552 local terms energy: -149.525977 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -382.747043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.747043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.937971 (E_RNA) where: Base-Base interactions energy: -236.838 where: short stacking energy: -119.309 Base-Backbone interact. energy: -0.498 local terms energy: -145.601646 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -379.289081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.289081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.453187 (E_RNA) where: Base-Base interactions energy: -228.655 where: short stacking energy: -126.142 Base-Backbone interact. energy: -0.685 local terms energy: -150.113510 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -34.054 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: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -357.928372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.928372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.156461 (E_RNA) where: Base-Base interactions energy: -209.810 where: short stacking energy: -100.674 Base-Backbone interact. energy: -1.722 local terms energy: -146.624118 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -663.752460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.752460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.752460 (E_RNA) where: Base-Base interactions energy: -448.753 where: short stacking energy: -219.393 Base-Backbone interact. energy: -0.368 local terms energy: -214.631193 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -62.468 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: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -637.127060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.127060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.422774 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -196.596 Base-Backbone interact. energy: 0.380 local terms energy: -198.436127 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -29.268 tors. eta vs tors. theta energy: -54.322 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -630.928758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.928758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.943877 (E_RNA) where: Base-Base interactions energy: -433.647 where: short stacking energy: -196.695 Base-Backbone interact. energy: -1.296 local terms energy: -196.000778 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -46.889 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: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -580.636267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.636267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781502 (E_RNA) where: Base-Base interactions energy: -373.134 where: short stacking energy: -190.072 Base-Backbone interact. energy: -1.366 local terms energy: -206.281888 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -58.219 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -508.956838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.956838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.142223 (E_RNA) where: Base-Base interactions energy: -335.705 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.326 local terms energy: -173.111448 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -42.735 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -481.593401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.593401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.842309 (E_RNA) where: Base-Base interactions energy: -310.732 where: short stacking energy: -156.925 Base-Backbone interact. energy: 0.738 local terms energy: -171.848983 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -481.832721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.832721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.033351 (E_RNA) where: Base-Base interactions energy: -317.410 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.822 local terms energy: -163.801015 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -39.432 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: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -392.721111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.721111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.734822 (E_RNA) where: Base-Base interactions energy: -223.199 where: short stacking energy: -117.558 Base-Backbone interact. energy: -0.626 local terms energy: -168.909508 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -352.511154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.511154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.706006 (E_RNA) where: Base-Base interactions energy: -207.311 where: short stacking energy: -115.941 Base-Backbone interact. energy: -0.648 local terms energy: -144.747224 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -25.995 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: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -322.881270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.881270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.470727 (E_RNA) where: Base-Base interactions energy: -197.944 where: short stacking energy: -106.104 Base-Backbone interact. energy: -0.317 local terms energy: -125.210148 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -12.976 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: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -669.821971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.821971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.918053 (E_RNA) where: Base-Base interactions energy: -445.646 where: short stacking energy: -224.233 Base-Backbone interact. energy: -0.594 local terms energy: -223.678395 where: bonds (distance) C4'-P energy: -39.217 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -62.382 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: 77 Temperature: 0.950000 Total energy: -648.139566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.139566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.221773 (E_RNA) where: Base-Base interactions energy: -448.659 where: short stacking energy: -213.709 Base-Backbone interact. energy: -0.533 local terms energy: -199.029523 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -63.035 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -627.923502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.923502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.949711 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -189.087 Base-Backbone interact. energy: 0.037 local terms energy: -204.605665 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -55.201 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -551.894410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.894410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.932097 (E_RNA) where: Base-Base interactions energy: -365.249 where: short stacking energy: -172.735 Base-Backbone interact. energy: -0.473 local terms energy: -186.209373 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -49.975 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: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -513.541422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.541422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.619759 (E_RNA) where: Base-Base interactions energy: -332.771 where: short stacking energy: -152.263 Base-Backbone interact. energy: -0.529 local terms energy: -180.319620 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -471.586208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.586208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.100202 (E_RNA) where: Base-Base interactions energy: -303.118 where: short stacking energy: -154.761 Base-Backbone interact. energy: -2.024 local terms energy: -166.957783 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -36.896 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: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -450.620930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.620930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.763269 (E_RNA) where: Base-Base interactions energy: -275.738 where: short stacking energy: -144.682 Base-Backbone interact. energy: -0.046 local terms energy: -174.978801 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -370.653175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.653175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.689304 (E_RNA) where: Base-Base interactions energy: -219.639 where: short stacking energy: -106.042 Base-Backbone interact. energy: -0.124 local terms energy: -150.926782 where: bonds (distance) C4'-P energy: -36.257 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -17.401 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -357.599111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.599111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.674135 (E_RNA) where: Base-Base interactions energy: -218.023 where: short stacking energy: -104.473 Base-Backbone interact. energy: -0.423 local terms energy: -139.227994 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -17.516 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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -322.346130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.346130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.600764 (E_RNA) where: Base-Base interactions energy: -204.176 where: short stacking energy: -101.116 Base-Backbone interact. energy: 1.595 local terms energy: -120.020060 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -34.600 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -13.907 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: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -679.744309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.744309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.756724 (E_RNA) where: Base-Base interactions energy: -453.610 where: short stacking energy: -224.713 Base-Backbone interact. energy: -0.181 local terms energy: -225.966068 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -67.603 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: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -666.050448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.050448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.062173 (E_RNA) where: Base-Base interactions energy: -439.163 where: short stacking energy: -211.957 Base-Backbone interact. energy: -0.151 local terms energy: -226.748998 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -620.305526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.305526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.459628 (E_RNA) where: Base-Base interactions energy: -422.847 where: short stacking energy: -198.463 Base-Backbone interact. energy: 1.973 local terms energy: -199.586305 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -54.253 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -553.832754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.832754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.034335 (E_RNA) where: Base-Base interactions energy: -360.010 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.808 local terms energy: -193.216865 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -541.304309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.304309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.667852 (E_RNA) where: Base-Base interactions energy: -340.188 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.158 local terms energy: -201.321970 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -48.146 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -478.890656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.890656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.274711 (E_RNA) where: Base-Base interactions energy: -305.627 where: short stacking energy: -144.130 Base-Backbone interact. energy: 0.635 local terms energy: -174.282141 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -35.736 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: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -458.053392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.053392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.293310 (E_RNA) where: Base-Base interactions energy: -309.409 where: short stacking energy: -141.201 Base-Backbone interact. energy: 1.815 local terms energy: -150.699157 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -360.986769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.986769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.392304 (E_RNA) where: Base-Base interactions energy: -217.281 where: short stacking energy: -112.790 Base-Backbone interact. energy: -0.155 local terms energy: -143.956761 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -340.730289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.730289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.746828 (E_RNA) where: Base-Base interactions energy: -206.255 where: short stacking energy: -104.892 Base-Backbone interact. energy: 0.347 local terms energy: -134.838875 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -18.566 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: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -352.508292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.508292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.860670 (E_RNA) where: Base-Base interactions energy: -207.536 where: short stacking energy: -111.481 Base-Backbone interact. energy: 0.167 local terms energy: -145.491423 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -681.391026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.391026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.498902 (E_RNA) where: Base-Base interactions energy: -449.455 where: short stacking energy: -226.925 Base-Backbone interact. energy: -0.768 local terms energy: -231.275928 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -67.854 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -630.469625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.469625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.696198 (E_RNA) where: Base-Base interactions energy: -417.200 where: short stacking energy: -204.611 Base-Backbone interact. energy: -0.370 local terms energy: -213.125717 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -57.453 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -622.258943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.258943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.263451 (E_RNA) where: Base-Base interactions energy: -407.166 where: short stacking energy: -196.839 Base-Backbone interact. energy: -0.168 local terms energy: -214.929724 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -61.620 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -551.350449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.350449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.397644 (E_RNA) where: Base-Base interactions energy: -364.516 where: short stacking energy: -178.633 Base-Backbone interact. energy: 0.607 local terms energy: -187.488582 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -43.620 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -531.988276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.988276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.245388 (E_RNA) where: Base-Base interactions energy: -345.395 where: short stacking energy: -174.039 Base-Backbone interact. energy: -0.476 local terms energy: -186.373868 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -510.930000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.930000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.146786 (E_RNA) where: Base-Base interactions energy: -330.267 where: short stacking energy: -144.672 Base-Backbone interact. energy: -0.508 local terms energy: -180.372316 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -43.991 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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -462.247748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.247748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.316188 (E_RNA) where: Base-Base interactions energy: -282.098 where: short stacking energy: -136.121 Base-Backbone interact. energy: -0.492 local terms energy: -179.726379 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -39.269 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -40.032 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: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -381.901476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.901476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.061444 (E_RNA) where: Base-Base interactions energy: -237.454 where: short stacking energy: -119.909 Base-Backbone interact. energy: -2.294 local terms energy: -142.313443 where: bonds (distance) C4'-P energy: -33.355 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -351.178057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.178057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.422245 (E_RNA) where: Base-Base interactions energy: -211.323 where: short stacking energy: -115.750 Base-Backbone interact. energy: -0.757 local terms energy: -139.341379 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -19.458 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: 79 Temperature: 1.350000 Total energy: -352.917776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.917776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.940624 (E_RNA) where: Base-Base interactions energy: -212.770 where: short stacking energy: -116.150 Base-Backbone interact. energy: -0.209 local terms energy: -139.961333 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -25.891 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: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -679.950230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.950230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.994313 (E_RNA) where: Base-Base interactions energy: -464.231 where: short stacking energy: -227.571 Base-Backbone interact. energy: -0.173 local terms energy: -215.590373 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -64.475 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: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -638.230431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.230431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.230431 (E_RNA) where: Base-Base interactions energy: -441.946 where: short stacking energy: -209.381 Base-Backbone interact. energy: -0.867 local terms energy: -195.417375 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -615.318285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.318285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.325058 (E_RNA) where: Base-Base interactions energy: -412.814 where: short stacking energy: -189.237 Base-Backbone interact. energy: -0.928 local terms energy: -201.582820 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -57.659 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -538.344904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.344904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.369253 (E_RNA) where: Base-Base interactions energy: -347.870 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.453 local terms energy: -190.046729 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -46.916 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: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -527.006642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.006642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.155663 (E_RNA) where: Base-Base interactions energy: -337.377 where: short stacking energy: -172.551 Base-Backbone interact. energy: 0.239 local terms energy: -190.018513 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -45.031 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: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -493.494614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.494614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.031933 (E_RNA) where: Base-Base interactions energy: -312.197 where: short stacking energy: -141.844 Base-Backbone interact. energy: -0.024 local terms energy: -181.810512 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -37.934 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -445.494007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.494007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.564271 (E_RNA) where: Base-Base interactions energy: -291.656 where: short stacking energy: -143.544 Base-Backbone interact. energy: 1.357 local terms energy: -155.265435 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -355.581433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.581433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.581433 (E_RNA) where: Base-Base interactions energy: -223.331 where: short stacking energy: -124.028 Base-Backbone interact. energy: -0.323 local terms energy: -131.927579 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -20.980 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -342.236763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.236763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.265322 (E_RNA) where: Base-Base interactions energy: -189.038 where: short stacking energy: -94.078 Base-Backbone interact. energy: 2.608 local terms energy: -155.834723 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -16.982 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: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -329.037364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.037364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.119038 (E_RNA) where: Base-Base interactions energy: -202.075 where: short stacking energy: -93.986 Base-Backbone interact. energy: -0.458 local terms energy: -126.585883 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -12.491 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -678.598913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.598913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.803446 (E_RNA) where: Base-Base interactions energy: -452.146 where: short stacking energy: -225.401 Base-Backbone interact. energy: -0.305 local terms energy: -226.353074 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -66.762 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: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -648.502813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.502813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.772755 (E_RNA) where: Base-Base interactions energy: -442.412 where: short stacking energy: -205.836 Base-Backbone interact. energy: 0.364 local terms energy: -206.723933 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -57.266 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: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -615.387413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.387413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.445947 (E_RNA) where: Base-Base interactions energy: -413.900 where: short stacking energy: -188.721 Base-Backbone interact. energy: -0.397 local terms energy: -201.149420 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -539.945197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.945197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.350043 (E_RNA) where: Base-Base interactions energy: -367.594 where: short stacking energy: -161.159 Base-Backbone interact. energy: 0.864 local terms energy: -173.619564 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -37.001 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: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -532.016477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.016477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.073796 (E_RNA) where: Base-Base interactions energy: -342.227 where: short stacking energy: -176.836 Base-Backbone interact. energy: -0.754 local terms energy: -189.093740 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -51.148 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: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -501.279597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.279597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.477845 (E_RNA) where: Base-Base interactions energy: -338.812 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.440 local terms energy: -162.225672 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -39.801 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: 81 Temperature: 1.200000 Total energy: -431.787308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.787308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.321455 (E_RNA) where: Base-Base interactions energy: -261.867 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.005 local terms energy: -170.449274 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -30.689 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: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -376.258630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.258630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.326909 (E_RNA) where: Base-Base interactions energy: -232.797 where: short stacking energy: -117.541 Base-Backbone interact. energy: 1.453 local terms energy: -144.983272 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -25.026 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: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -365.224760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.224760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.522967 (E_RNA) where: Base-Base interactions energy: -230.886 where: short stacking energy: -121.209 Base-Backbone interact. energy: -0.751 local terms energy: -133.886299 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -23.486 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: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -343.009897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.009897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.148992 (E_RNA) where: Base-Base interactions energy: -200.739 where: short stacking energy: -93.921 Base-Backbone interact. energy: -1.028 local terms energy: -141.381624 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -6.454 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: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -677.052126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.052126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.485530 (E_RNA) where: Base-Base interactions energy: -446.472 where: short stacking energy: -233.906 Base-Backbone interact. energy: -0.154 local terms energy: -230.859409 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -67.307 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: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -633.076658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.076658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.115771 (E_RNA) where: Base-Base interactions energy: -433.291 where: short stacking energy: -197.308 Base-Backbone interact. energy: -0.935 local terms energy: -198.889356 where: bonds (distance) C4'-P energy: -40.810 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -637.813218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.813218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.867899 (E_RNA) where: Base-Base interactions energy: -429.322 where: short stacking energy: -204.150 Base-Backbone interact. energy: -0.155 local terms energy: -208.391447 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -48.497 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -56.599 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: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -561.677481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.677481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.706823 (E_RNA) where: Base-Base interactions energy: -376.812 where: short stacking energy: -176.477 Base-Backbone interact. energy: -1.574 local terms energy: -183.321058 where: bonds (distance) C4'-P energy: -34.012 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -40.861 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: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -523.215061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.215061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.299612 (E_RNA) where: Base-Base interactions energy: -340.214 where: short stacking energy: -173.541 Base-Backbone interact. energy: -0.125 local terms energy: -182.959740 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -500.392960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.392960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.519280 (E_RNA) where: Base-Base interactions energy: -332.143 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.907 local terms energy: -167.468398 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -43.144 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -452.517274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.517274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.565992 (E_RNA) where: Base-Base interactions energy: -272.668 where: short stacking energy: -139.916 Base-Backbone interact. energy: -0.118 local terms energy: -179.780384 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -391.187999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.187999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.292552 (E_RNA) where: Base-Base interactions energy: -234.597 where: short stacking energy: -126.166 Base-Backbone interact. energy: -0.102 local terms energy: -156.593569 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -30.518 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: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -395.932727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.932727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.066409 (E_RNA) where: Base-Base interactions energy: -250.122 where: short stacking energy: -134.513 Base-Backbone interact. energy: 0.270 local terms energy: -146.213894 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -32.561 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: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -383.130002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.130002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.171066 (E_RNA) where: Base-Base interactions energy: -247.075 where: short stacking energy: -124.502 Base-Backbone interact. energy: -0.729 local terms energy: -135.366135 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -23.243 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -672.102660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.102660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.251659 (E_RNA) where: Base-Base interactions energy: -449.318 where: short stacking energy: -222.060 Base-Backbone interact. energy: -0.045 local terms energy: -222.888701 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -63.870 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: 83 Temperature: 0.950000 Total energy: -651.779692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.779692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.094153 (E_RNA) where: Base-Base interactions energy: -446.777 where: short stacking energy: -214.763 Base-Backbone interact. energy: -0.474 local terms energy: -204.842842 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -60.711 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -629.119241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.119241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.199903 (E_RNA) where: Base-Base interactions energy: -435.896 where: short stacking energy: -181.436 Base-Backbone interact. energy: 0.150 local terms energy: -193.453618 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -553.486717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.486717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.550547 (E_RNA) where: Base-Base interactions energy: -374.138 where: short stacking energy: -191.470 Base-Backbone interact. energy: -0.375 local terms energy: -179.037295 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -53.447 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -532.502495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.502495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.606807 (E_RNA) where: Base-Base interactions energy: -357.610 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.697 local terms energy: -174.300282 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -33.200 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: 83 Temperature: 1.150000 Total energy: -511.709168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.709168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.181720 (E_RNA) where: Base-Base interactions energy: -313.441 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.271 local terms energy: -198.468951 where: bonds (distance) C4'-P energy: -41.382 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -443.056916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.056916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.231343 (E_RNA) where: Base-Base interactions energy: -290.717 where: short stacking energy: -132.170 Base-Backbone interact. energy: 0.930 local terms energy: -153.443878 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -368.151882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.151882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.237587 (E_RNA) where: Base-Base interactions energy: -209.981 where: short stacking energy: -93.231 Base-Backbone interact. energy: 0.944 local terms energy: -159.201364 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -17.827 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -371.346655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.346655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.594186 (E_RNA) where: Base-Base interactions energy: -225.791 where: short stacking energy: -108.765 Base-Backbone interact. energy: -0.581 local terms energy: -145.222338 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -19.978 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -324.396897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.396897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.510101 (E_RNA) where: Base-Base interactions energy: -190.650 where: short stacking energy: -87.591 Base-Backbone interact. energy: -0.259 local terms energy: -133.601359 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -8.674 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: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -675.152453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.152453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.256788 (E_RNA) where: Base-Base interactions energy: -457.554 where: short stacking energy: -231.768 Base-Backbone interact. energy: -0.000 local terms energy: -217.702799 where: bonds (distance) C4'-P energy: -38.941 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -63.805 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: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -642.771521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.771521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.784690 (E_RNA) where: Base-Base interactions energy: -429.594 where: short stacking energy: -203.182 Base-Backbone interact. energy: -0.278 local terms energy: -212.912043 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -61.837 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: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -614.736906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.736906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.323366 (E_RNA) where: Base-Base interactions energy: -427.065 where: short stacking energy: -201.557 Base-Backbone interact. energy: 0.160 local terms energy: -188.418837 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -53.378 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -576.203444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.203444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.245088 (E_RNA) where: Base-Base interactions energy: -367.636 where: short stacking energy: -194.539 Base-Backbone interact. energy: -0.210 local terms energy: -208.399631 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -41.867 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -549.317912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.317912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.447867 (E_RNA) where: Base-Base interactions energy: -363.174 where: short stacking energy: -170.431 Base-Backbone interact. energy: -0.669 local terms energy: -185.604658 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -504.291893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.291893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.366537 (E_RNA) where: Base-Base interactions energy: -327.202 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.616 local terms energy: -176.547946 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -41.894 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: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -446.695834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.695834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.418410 (E_RNA) where: Base-Base interactions energy: -282.270 where: short stacking energy: -153.111 Base-Backbone interact. energy: 3.165 local terms energy: -168.312570 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -38.629 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: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -360.643013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.643013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.743373 (E_RNA) where: Base-Base interactions energy: -220.976 where: short stacking energy: -121.557 Base-Backbone interact. energy: 0.809 local terms energy: -140.576341 where: bonds (distance) C4'-P energy: -37.206 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -26.727 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -352.063786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.063786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.086040 (E_RNA) where: Base-Base interactions energy: -203.527 where: short stacking energy: -114.760 Base-Backbone interact. energy: -0.298 local terms energy: -148.261215 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -22.036 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: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -343.302639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.302639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.395600 (E_RNA) where: Base-Base interactions energy: -210.143 where: short stacking energy: -101.572 Base-Backbone interact. energy: -0.472 local terms energy: -132.780818 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -17.009 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: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -671.964431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.964431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.015329 (E_RNA) where: Base-Base interactions energy: -445.545 where: short stacking energy: -222.613 Base-Backbone interact. energy: -0.127 local terms energy: -226.343064 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -67.118 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: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -635.285548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.285548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.601974 (E_RNA) where: Base-Base interactions energy: -427.750 where: short stacking energy: -199.777 Base-Backbone interact. energy: -0.496 local terms energy: -207.355994 where: bonds (distance) C4'-P energy: -44.715 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -53.746 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: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -620.434803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.434803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.456559 (E_RNA) where: Base-Base interactions energy: -423.557 where: short stacking energy: -195.559 Base-Backbone interact. energy: -0.370 local terms energy: -196.528889 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -58.662 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -572.648691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.648691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.703006 (E_RNA) where: Base-Base interactions energy: -374.668 where: short stacking energy: -183.712 Base-Backbone interact. energy: -0.086 local terms energy: -197.949059 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -526.863316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.863316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.078961 (E_RNA) where: Base-Base interactions energy: -343.625 where: short stacking energy: -168.981 Base-Backbone interact. energy: -0.231 local terms energy: -183.223256 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -44.314 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -495.251251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.251251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.454020 (E_RNA) where: Base-Base interactions energy: -310.988 where: short stacking energy: -147.654 Base-Backbone interact. energy: -0.301 local terms energy: -184.164973 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -42.994 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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -459.954991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.954991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.970541 (E_RNA) where: Base-Base interactions energy: -293.627 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.334 local terms energy: -166.010216 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -399.804287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.804287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.897964 (E_RNA) where: Base-Base interactions energy: -254.692 where: short stacking energy: -138.797 Base-Backbone interact. energy: -0.193 local terms energy: -145.013357 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -25.110 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: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -375.453668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.453668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.469238 (E_RNA) where: Base-Base interactions energy: -211.813 where: short stacking energy: -115.473 Base-Backbone interact. energy: 0.297 local terms energy: -163.952972 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -28.530 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: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -326.637002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.637002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.981861 (E_RNA) where: Base-Base interactions energy: -190.074 where: short stacking energy: -96.275 Base-Backbone interact. energy: -1.921 local terms energy: -134.987406 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -14.410 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: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -660.566409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.566409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.817761 (E_RNA) where: Base-Base interactions energy: -442.795 where: short stacking energy: -215.344 Base-Backbone interact. energy: -0.355 local terms energy: -217.668014 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -46.222 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -61.945 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -654.012101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.012101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.132413 (E_RNA) where: Base-Base interactions energy: -444.214 where: short stacking energy: -207.993 Base-Backbone interact. energy: -0.188 local terms energy: -209.730921 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -57.618 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -611.829636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.829636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.149758 (E_RNA) where: Base-Base interactions energy: -418.607 where: short stacking energy: -183.808 Base-Backbone interact. energy: -0.246 local terms energy: -193.297012 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -557.912435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.912435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.209528 (E_RNA) where: Base-Base interactions energy: -358.810 where: short stacking energy: -195.114 Base-Backbone interact. energy: -0.140 local terms energy: -199.258615 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -55.563 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: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -511.207527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.207527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.207527 (E_RNA) where: Base-Base interactions energy: -321.216 where: short stacking energy: -180.601 Base-Backbone interact. energy: 0.326 local terms energy: -190.317597 where: bonds (distance) C4'-P energy: -38.261 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -48.944 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: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -538.017822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.017822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.563965 (E_RNA) where: Base-Base interactions energy: -364.401 where: short stacking energy: -162.235 Base-Backbone interact. energy: -0.674 local terms energy: -173.489058 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -39.758 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: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -392.991885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.991885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.590216 (E_RNA) where: Base-Base interactions energy: -246.521 where: short stacking energy: -120.649 Base-Backbone interact. energy: 1.297 local terms energy: -148.366475 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -22.277 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: 86 Temperature: 1.250000 Total energy: -405.035840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.035840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.037526 (E_RNA) where: Base-Base interactions energy: -251.679 where: short stacking energy: -121.527 Base-Backbone interact. energy: -1.824 local terms energy: -151.534324 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -28.562 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: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -337.007246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.007246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.127484 (E_RNA) where: Base-Base interactions energy: -194.923 where: short stacking energy: -100.953 Base-Backbone interact. energy: -0.623 local terms energy: -141.581789 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -353.634513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.634513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.885487 (E_RNA) where: Base-Base interactions energy: -220.997 where: short stacking energy: -111.793 Base-Backbone interact. energy: -0.996 local terms energy: -131.892484 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -36.242 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -18.588 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: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -665.517243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.517243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.425058 (E_RNA) where: Base-Base interactions energy: -438.655 where: short stacking energy: -217.195 Base-Backbone interact. energy: -0.198 local terms energy: -227.572450 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -63.468 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: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -628.431588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.431588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.552927 (E_RNA) where: Base-Base interactions energy: -431.948 where: short stacking energy: -199.990 Base-Backbone interact. energy: -0.184 local terms energy: -196.421042 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -53.166 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: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -645.212609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.212609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.227329 (E_RNA) where: Base-Base interactions energy: -414.506 where: short stacking energy: -186.900 Base-Backbone interact. energy: 0.072 local terms energy: -230.792823 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -59.697 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: 87 Temperature: 1.050000 Total energy: -526.852922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.852922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.861900 (E_RNA) where: Base-Base interactions energy: -340.439 where: short stacking energy: -176.106 Base-Backbone interact. energy: -0.264 local terms energy: -186.158549 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -42.538 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: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -540.055825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.055825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.215390 (E_RNA) where: Base-Base interactions energy: -350.114 where: short stacking energy: -177.946 Base-Backbone interact. energy: -0.435 local terms energy: -189.666471 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -568.744068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.921586 (E_RNA) where: Base-Base interactions energy: -388.359 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.440 local terms energy: -180.122615 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -48.312 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: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -383.723519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.723519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.800757 (E_RNA) where: Base-Base interactions energy: -232.402 where: short stacking energy: -116.164 Base-Backbone interact. energy: -0.929 local terms energy: -150.469810 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -24.074 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -359.164582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.164582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.491167 (E_RNA) where: Base-Base interactions energy: -215.336 where: short stacking energy: -119.695 Base-Backbone interact. energy: 0.250 local terms energy: -144.405213 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -396.859502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.859502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.694787 (E_RNA) where: Base-Base interactions energy: -232.185 where: short stacking energy: -124.651 Base-Backbone interact. energy: -0.505 local terms energy: -165.004081 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -338.845959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.845959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.955566 (E_RNA) where: Base-Base interactions energy: -202.188 where: short stacking energy: -96.631 Base-Backbone interact. energy: -0.837 local terms energy: -135.930100 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -677.089908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.089908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.108520 (E_RNA) where: Base-Base interactions energy: -458.855 where: short stacking energy: -220.182 Base-Backbone interact. energy: -0.225 local terms energy: -218.028444 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -61.722 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: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -634.936435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.936435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.021506 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -193.972 Base-Backbone interact. energy: -0.314 local terms energy: -217.525974 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -55.390 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -614.849432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.849432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.146798 (E_RNA) where: Base-Base interactions energy: -412.112 where: short stacking energy: -195.774 Base-Backbone interact. energy: -0.949 local terms energy: -202.085899 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -542.494635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.494635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.520416 (E_RNA) where: Base-Base interactions energy: -358.320 where: short stacking energy: -187.125 Base-Backbone interact. energy: -0.584 local terms energy: -183.616313 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -582.239722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.239722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.265392 (E_RNA) where: Base-Base interactions energy: -396.416 where: short stacking energy: -173.244 Base-Backbone interact. energy: -0.224 local terms energy: -185.625758 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -47.286 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: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -515.163989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.163989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.293433 (E_RNA) where: Base-Base interactions energy: -333.578 where: short stacking energy: -177.100 Base-Backbone interact. energy: -0.322 local terms energy: -181.392587 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -395.549559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.549559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.589486 (E_RNA) where: Base-Base interactions energy: -259.651 where: short stacking energy: -115.790 Base-Backbone interact. energy: -0.915 local terms energy: -135.023670 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -12.972 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: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -390.817368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.817368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.872737 (E_RNA) where: Base-Base interactions energy: -234.499 where: short stacking energy: -108.965 Base-Backbone interact. energy: -0.349 local terms energy: -156.024632 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -341.520743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.520743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.565507 (E_RNA) where: Base-Base interactions energy: -206.962 where: short stacking energy: -107.804 Base-Backbone interact. energy: -0.629 local terms energy: -133.973827 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -16.887 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: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -359.110775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.110775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.125963 (E_RNA) where: Base-Base interactions energy: -220.437 where: short stacking energy: -101.901 Base-Backbone interact. energy: -0.660 local terms energy: -138.028677 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -9.545 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: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -678.139243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.139243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.199653 (E_RNA) where: Base-Base interactions energy: -457.839 where: short stacking energy: -214.201 Base-Backbone interact. energy: -0.673 local terms energy: -219.687869 where: bonds (distance) C4'-P energy: -36.620 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -65.619 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -637.620617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.620617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.711218 (E_RNA) where: Base-Base interactions energy: -428.971 where: short stacking energy: -205.194 Base-Backbone interact. energy: -0.308 local terms energy: -208.432190 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -53.567 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -616.300556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.300556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.329008 (E_RNA) where: Base-Base interactions energy: -406.503 where: short stacking energy: -188.877 Base-Backbone interact. energy: -0.884 local terms energy: -208.941356 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -57.116 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -573.755677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.755677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.831926 (E_RNA) where: Base-Base interactions energy: -405.196 where: short stacking energy: -172.924 Base-Backbone interact. energy: -1.302 local terms energy: -167.334681 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -42.304 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -498.423066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.423066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.427550 (E_RNA) where: Base-Base interactions energy: -325.780 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.129 local terms energy: -172.518369 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -501.517467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.517467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.699607 (E_RNA) where: Base-Base interactions energy: -324.339 where: short stacking energy: -159.546 Base-Backbone interact. energy: -0.633 local terms energy: -176.728012 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -32.409 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: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -375.538991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.538991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.547006 (E_RNA) where: Base-Base interactions energy: -235.285 where: short stacking energy: -141.457 Base-Backbone interact. energy: -0.592 local terms energy: -139.669568 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -29.792 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: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -387.021047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.021047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.208211 (E_RNA) where: Base-Base interactions energy: -239.367 where: short stacking energy: -123.452 Base-Backbone interact. energy: -0.476 local terms energy: -147.364857 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -26.247 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -373.473873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.473873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.938378 (E_RNA) where: Base-Base interactions energy: -235.005 where: short stacking energy: -112.870 Base-Backbone interact. energy: -0.649 local terms energy: -138.283972 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -15.746 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -406.573417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.573417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.829642 (E_RNA) where: Base-Base interactions energy: -259.968 where: short stacking energy: -106.396 Base-Backbone interact. energy: -0.183 local terms energy: -146.677913 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -20.225 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: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -687.427400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.427400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.448588 (E_RNA) where: Base-Base interactions energy: -443.462 where: short stacking energy: -218.035 Base-Backbone interact. energy: 0.048 local terms energy: -244.034620 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -68.127 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -652.512827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.512827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.954156 (E_RNA) where: Base-Base interactions energy: -441.261 where: short stacking energy: -217.607 Base-Backbone interact. energy: -0.763 local terms energy: -210.929904 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -35.578 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -61.909 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -624.004776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.004776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.027483 (E_RNA) where: Base-Base interactions energy: -425.148 where: short stacking energy: -185.263 Base-Backbone interact. energy: -0.168 local terms energy: -198.711310 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -49.677 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: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -616.240375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.240375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.292165 (E_RNA) where: Base-Base interactions energy: -406.272 where: short stacking energy: -187.268 Base-Backbone interact. energy: -1.272 local terms energy: -208.747541 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -55.288 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -489.911847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.911847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.570186 (E_RNA) where: Base-Base interactions energy: -322.961 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.835 local terms energy: -166.774119 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -42.126 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -487.171262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.171262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.752715 (E_RNA) where: Base-Base interactions energy: -310.246 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.802 local terms energy: -176.704986 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -39.618 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -375.075928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.075928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.364969 (E_RNA) where: Base-Base interactions energy: -218.338 where: short stacking energy: -124.159 Base-Backbone interact. energy: -0.756 local terms energy: -156.270337 where: bonds (distance) C4'-P energy: -33.475 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -420.909022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.909022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.909022 (E_RNA) where: Base-Base interactions energy: -262.077 where: short stacking energy: -147.802 Base-Backbone interact. energy: -1.200 local terms energy: -157.631243 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -27.446 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: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -369.864947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.864947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.014870 (E_RNA) where: Base-Base interactions energy: -235.114 where: short stacking energy: -121.630 Base-Backbone interact. energy: -1.057 local terms energy: -133.843457 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -28.142 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: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -388.095723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.095723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.304477 (E_RNA) where: Base-Base interactions energy: -252.862 where: short stacking energy: -111.571 Base-Backbone interact. energy: -0.182 local terms energy: -135.260831 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -668.687912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.687912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.712280 (E_RNA) where: Base-Base interactions energy: -451.611 where: short stacking energy: -215.566 Base-Backbone interact. energy: -0.495 local terms energy: -216.606872 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -65.616 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -644.623967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.623967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.816275 (E_RNA) where: Base-Base interactions energy: -426.708 where: short stacking energy: -210.912 Base-Backbone interact. energy: -0.637 local terms energy: -217.471296 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -54.041 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: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -628.041266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.041266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.148788 (E_RNA) where: Base-Base interactions energy: -420.128 where: short stacking energy: -197.012 Base-Backbone interact. energy: 1.158 local terms energy: -209.178518 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -58.131 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -594.379899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.379899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.507701 (E_RNA) where: Base-Base interactions energy: -406.300 where: short stacking energy: -181.503 Base-Backbone interact. energy: -1.171 local terms energy: -187.036962 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -511.747933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.747933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.770336 (E_RNA) where: Base-Base interactions energy: -335.900 where: short stacking energy: -171.011 Base-Backbone interact. energy: 0.767 local terms energy: -176.636868 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -37.947 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -508.078971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.078971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.110420 (E_RNA) where: Base-Base interactions energy: -326.958 where: short stacking energy: -185.088 Base-Backbone interact. energy: 0.719 local terms energy: -181.871370 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -51.100 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: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -369.891854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.891854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.038061 (E_RNA) where: Base-Base interactions energy: -219.260 where: short stacking energy: -105.171 Base-Backbone interact. energy: 1.540 local terms energy: -152.317870 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -393.816383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.816383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.010739 (E_RNA) where: Base-Base interactions energy: -241.104 where: short stacking energy: -121.840 Base-Backbone interact. energy: -0.450 local terms energy: -152.456060 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -25.402 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: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -347.200112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.200112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.637233 (E_RNA) where: Base-Base interactions energy: -190.236 where: short stacking energy: -105.956 Base-Backbone interact. energy: 2.056 local terms energy: -159.456823 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -339.766870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.766870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.106564 (E_RNA) where: Base-Base interactions energy: -209.465 where: short stacking energy: -104.003 Base-Backbone interact. energy: 2.223 local terms energy: -132.864782 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -10.888 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: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -678.982333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.982333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.059958 (E_RNA) where: Base-Base interactions energy: -459.328 where: short stacking energy: -223.235 Base-Backbone interact. energy: -0.061 local terms energy: -219.671361 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -63.420 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -627.293707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.293707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.296470 (E_RNA) where: Base-Base interactions energy: -418.948 where: short stacking energy: -187.372 Base-Backbone interact. energy: -0.257 local terms energy: -208.091200 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -54.328 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: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -617.142896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.142896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.147795 (E_RNA) where: Base-Base interactions energy: -414.342 where: short stacking energy: -193.207 Base-Backbone interact. energy: -0.391 local terms energy: -202.414987 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -609.956625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.956625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.183869 (E_RNA) where: Base-Base interactions energy: -415.247 where: short stacking energy: -186.895 Base-Backbone interact. energy: -0.976 local terms energy: -193.960192 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -52.899 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -519.293754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.293754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.615156 (E_RNA) where: Base-Base interactions energy: -340.751 where: short stacking energy: -171.848 Base-Backbone interact. energy: -0.295 local terms energy: -178.569007 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -36.858 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -466.221214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.221214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.578416 (E_RNA) where: Base-Base interactions energy: -308.855 where: short stacking energy: -138.605 Base-Backbone interact. energy: -1.011 local terms energy: -156.712183 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -409.793257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.793257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.091508 (E_RNA) where: Base-Base interactions energy: -229.801 where: short stacking energy: -122.506 Base-Backbone interact. energy: -0.930 local terms energy: -179.360972 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -355.378107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.378107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.639086 (E_RNA) where: Base-Base interactions energy: -202.126 where: short stacking energy: -107.097 Base-Backbone interact. energy: -0.463 local terms energy: -153.050027 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -20.706 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -346.606655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.606655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.649085 (E_RNA) where: Base-Base interactions energy: -200.629 where: short stacking energy: -96.404 Base-Backbone interact. energy: -1.084 local terms energy: -144.935177 where: bonds (distance) C4'-P energy: -36.578 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -15.634 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: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -354.143965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.143965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.254044 (E_RNA) where: Base-Base interactions energy: -223.118 where: short stacking energy: -125.540 Base-Backbone interact. energy: -0.474 local terms energy: -130.661893 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -668.539339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.539339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.765219 (E_RNA) where: Base-Base interactions energy: -435.176 where: short stacking energy: -210.749 Base-Backbone interact. energy: -0.158 local terms energy: -233.431644 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -64.274 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: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -632.578536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.578536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.688642 (E_RNA) where: Base-Base interactions energy: -427.863 where: short stacking energy: -196.504 Base-Backbone interact. energy: 0.207 local terms energy: -205.032329 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -57.504 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -630.750014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.750014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.869703 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -207.394 Base-Backbone interact. energy: 2.749 local terms energy: -208.583945 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -57.281 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -606.317415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.317415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.356835 (E_RNA) where: Base-Base interactions energy: -404.197 where: short stacking energy: -199.044 Base-Backbone interact. energy: -1.143 local terms energy: -201.016630 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -48.025 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: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -523.687006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.687006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.898347 (E_RNA) where: Base-Base interactions energy: -346.724 where: short stacking energy: -186.702 Base-Backbone interact. energy: -0.321 local terms energy: -176.853017 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -49.361 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: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -487.814757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.814757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.199174 (E_RNA) where: Base-Base interactions energy: -312.898 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.719 local terms energy: -174.582186 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -395.852173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.852173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.936903 (E_RNA) where: Base-Base interactions energy: -245.308 where: short stacking energy: -127.900 Base-Backbone interact. energy: -0.226 local terms energy: -150.402278 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -28.063 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: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -363.615859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.615859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.776708 (E_RNA) where: Base-Base interactions energy: -230.669 where: short stacking energy: -134.767 Base-Backbone interact. energy: 0.892 local terms energy: -133.999744 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -340.530730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.530730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.751555 (E_RNA) where: Base-Base interactions energy: -210.820 where: short stacking energy: -113.380 Base-Backbone interact. energy: 1.246 local terms energy: -131.177690 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -16.356 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -331.538402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.538402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.704424 (E_RNA) where: Base-Base interactions energy: -189.761 where: short stacking energy: -97.511 Base-Backbone interact. energy: 1.674 local terms energy: -143.616933 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -37.627 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -17.878 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: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -678.897641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.897641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.968379 (E_RNA) where: Base-Base interactions energy: -446.322 where: short stacking energy: -222.584 Base-Backbone interact. energy: -0.460 local terms energy: -232.186764 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -66.681 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -638.115367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.115367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.173277 (E_RNA) where: Base-Base interactions energy: -445.117 where: short stacking energy: -218.244 Base-Backbone interact. energy: -0.260 local terms energy: -192.796774 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -55.936 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: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -634.287233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.287233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.505188 (E_RNA) where: Base-Base interactions energy: -427.608 where: short stacking energy: -209.176 Base-Backbone interact. energy: -0.580 local terms energy: -206.317866 where: bonds (distance) C4'-P energy: -35.612 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -58.503 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -598.213050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.213050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239167 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -188.290 Base-Backbone interact. energy: -0.656 local terms energy: -178.205291 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -504.442676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.442676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.660794 (E_RNA) where: Base-Base interactions energy: -316.006 where: short stacking energy: -174.665 Base-Backbone interact. energy: -0.579 local terms energy: -188.076191 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -46.068 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: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -485.224761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.224761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.677061 (E_RNA) where: Base-Base interactions energy: -305.603 where: short stacking energy: -156.851 Base-Backbone interact. energy: -1.251 local terms energy: -178.823177 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -394.485746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.485746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.569073 (E_RNA) where: Base-Base interactions energy: -246.580 where: short stacking energy: -131.413 Base-Backbone interact. energy: -0.748 local terms energy: -147.240525 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -30.872 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: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -364.014078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.014078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.221674 (E_RNA) where: Base-Base interactions energy: -207.489 where: short stacking energy: -106.938 Base-Backbone interact. energy: -0.390 local terms energy: -156.342458 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -28.086 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: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -338.439916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.439916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.528210 (E_RNA) where: Base-Base interactions energy: -193.319 where: short stacking energy: -98.589 Base-Backbone interact. energy: -0.452 local terms energy: -144.757525 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -18.738 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: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -347.727302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.727302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.776512 (E_RNA) where: Base-Base interactions energy: -194.355 where: short stacking energy: -97.289 Base-Backbone interact. energy: 0.691 local terms energy: -154.112871 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -21.119 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: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -682.278681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.278681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.720840 (E_RNA) where: Base-Base interactions energy: -464.514 where: short stacking energy: -227.155 Base-Backbone interact. energy: -0.552 local terms energy: -217.654803 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -67.835 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -667.375943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.375943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.763811 (E_RNA) where: Base-Base interactions energy: -446.338 where: short stacking energy: -221.034 Base-Backbone interact. energy: -0.478 local terms energy: -220.948294 where: bonds (distance) C4'-P energy: -41.197 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -61.521 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -621.060326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.060326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.103329 (E_RNA) where: Base-Base interactions energy: -415.229 where: short stacking energy: -189.172 Base-Backbone interact. energy: 0.329 local terms energy: -206.203229 where: bonds (distance) C4'-P energy: -37.028 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -50.761 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: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -596.433216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.433216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.607174 (E_RNA) where: Base-Base interactions energy: -407.015 where: short stacking energy: -178.975 Base-Backbone interact. energy: -0.295 local terms energy: -189.297162 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -48.552 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: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -517.013658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.013658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.096452 (E_RNA) where: Base-Base interactions energy: -323.948 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.874 local terms energy: -192.274340 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -38.562 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: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -473.304063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.304063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.755078 (E_RNA) where: Base-Base interactions energy: -305.984 where: short stacking energy: -128.064 Base-Backbone interact. energy: -0.679 local terms energy: -167.092013 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -29.478 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: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -400.969834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.969834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.445034 (E_RNA) where: Base-Base interactions energy: -250.761 where: short stacking energy: -112.035 Base-Backbone interact. energy: 0.891 local terms energy: -151.575701 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -369.766833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.766833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.982618 (E_RNA) where: Base-Base interactions energy: -225.811 where: short stacking energy: -122.882 Base-Backbone interact. energy: -0.864 local terms energy: -143.308161 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -25.249 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: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -332.995635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.995635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.394409 (E_RNA) where: Base-Base interactions energy: -185.815 where: short stacking energy: -93.870 Base-Backbone interact. energy: 1.093 local terms energy: -148.672248 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -22.571 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: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -341.519678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.519678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.622006 (E_RNA) where: Base-Base interactions energy: -215.630 where: short stacking energy: -116.756 Base-Backbone interact. energy: 1.283 local terms energy: -127.274231 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -12.294 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: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -668.735397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.735397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.808369 (E_RNA) where: Base-Base interactions energy: -448.730 where: short stacking energy: -207.528 Base-Backbone interact. energy: -0.730 local terms energy: -219.348887 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -61.057 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -688.168991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.168991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.290991 (E_RNA) where: Base-Base interactions energy: -471.624 where: short stacking energy: -232.638 Base-Backbone interact. energy: -0.078 local terms energy: -216.589400 where: bonds (distance) C4'-P energy: -31.920 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -65.325 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: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -612.894581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.894581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.071077 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -189.721 Base-Backbone interact. energy: -0.768 local terms energy: -190.076772 where: bonds (distance) C4'-P energy: -36.022 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -589.345012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.345012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.427424 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -173.070 Base-Backbone interact. energy: -0.304 local terms energy: -188.177674 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -498.183341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.183341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.354352 (E_RNA) where: Base-Base interactions energy: -335.484 where: short stacking energy: -171.700 Base-Backbone interact. energy: 2.054 local terms energy: -164.923737 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -460.448158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.448158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.594753 (E_RNA) where: Base-Base interactions energy: -293.987 where: short stacking energy: -148.117 Base-Backbone interact. energy: 0.663 local terms energy: -167.270295 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -39.464 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -26.271 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: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -376.377150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.377150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.412093 (E_RNA) where: Base-Base interactions energy: -237.006 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.230 local terms energy: -139.176004 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -30.404 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: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -359.168513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.168513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.362318 (E_RNA) where: Base-Base interactions energy: -208.724 where: short stacking energy: -103.516 Base-Backbone interact. energy: 1.562 local terms energy: -152.199977 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -18.591 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: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -361.611707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.611707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.698861 (E_RNA) where: Base-Base interactions energy: -222.093 where: short stacking energy: -103.885 Base-Backbone interact. energy: -1.705 local terms energy: -137.900862 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -318.522306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.522306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.777205 (E_RNA) where: Base-Base interactions energy: -196.884 where: short stacking energy: -100.049 Base-Backbone interact. energy: -0.599 local terms energy: -121.294627 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -19.498 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: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -663.876541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.876541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.976014 (E_RNA) where: Base-Base interactions energy: -450.521 where: short stacking energy: -210.190 Base-Backbone interact. energy: 0.805 local terms energy: -214.260205 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -55.912 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -630.083826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.083826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.165570 (E_RNA) where: Base-Base interactions energy: -422.614 where: short stacking energy: -194.633 Base-Backbone interact. energy: -1.217 local terms energy: -206.335159 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -669.641932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.641932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.902621 (E_RNA) where: Base-Base interactions energy: -450.125 where: short stacking energy: -232.518 Base-Backbone interact. energy: -0.268 local terms energy: -219.509272 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -67.049 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: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -598.696340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.696340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.048082 (E_RNA) where: Base-Base interactions energy: -396.871 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.559 local terms energy: -201.618054 where: bonds (distance) C4'-P energy: -36.650 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -515.281208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.281208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.326193 (E_RNA) where: Base-Base interactions energy: -335.790 where: short stacking energy: -173.754 Base-Backbone interact. energy: 2.995 local terms energy: -182.531108 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -43.057 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -476.530673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.530673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.703816 (E_RNA) where: Base-Base interactions energy: -315.284 where: short stacking energy: -156.303 Base-Backbone interact. energy: 0.157 local terms energy: -161.576294 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -396.886263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.886263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.091980 (E_RNA) where: Base-Base interactions energy: -237.487 where: short stacking energy: -142.213 Base-Backbone interact. energy: 0.701 local terms energy: -160.305494 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -361.058501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.058501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.180642 (E_RNA) where: Base-Base interactions energy: -218.999 where: short stacking energy: -108.085 Base-Backbone interact. energy: 0.132 local terms energy: -142.313982 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -353.683194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.683194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.829138 (E_RNA) where: Base-Base interactions energy: -211.831 where: short stacking energy: -101.780 Base-Backbone interact. energy: -0.720 local terms energy: -141.278113 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -22.207 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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -318.847431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.847431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.034787 (E_RNA) where: Base-Base interactions energy: -198.799 where: short stacking energy: -93.498 Base-Backbone interact. energy: -0.680 local terms energy: -119.556034 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -13.520 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: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -673.673525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.673525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.014968 (E_RNA) where: Base-Base interactions energy: -450.247 where: short stacking energy: -218.914 Base-Backbone interact. energy: -0.558 local terms energy: -223.209559 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -59.654 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -635.628948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.628948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.692738 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -199.705 Base-Backbone interact. energy: -0.527 local terms energy: -210.098404 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -53.779 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: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -657.597569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.597569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.612584 (E_RNA) where: Base-Base interactions energy: -439.101 where: short stacking energy: -211.001 Base-Backbone interact. energy: -0.567 local terms energy: -217.944711 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -60.836 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: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -591.385699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.385699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450182 (E_RNA) where: Base-Base interactions energy: -393.945 where: short stacking energy: -184.027 Base-Backbone interact. energy: -0.787 local terms energy: -196.717501 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -54.868 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -485.824380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.824380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.927292 (E_RNA) where: Base-Base interactions energy: -324.482 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.550 local terms energy: -160.895747 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -464.973226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.973226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.153869 (E_RNA) where: Base-Base interactions energy: -300.209 where: short stacking energy: -150.349 Base-Backbone interact. energy: -0.550 local terms energy: -164.394287 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -434.289145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.289145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.417509 (E_RNA) where: Base-Base interactions energy: -270.191 where: short stacking energy: -136.973 Base-Backbone interact. energy: -0.583 local terms energy: -163.643667 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -28.553 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: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -358.173902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.173902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.206393 (E_RNA) where: Base-Base interactions energy: -212.269 where: short stacking energy: -96.569 Base-Backbone interact. energy: -0.513 local terms energy: -145.424901 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -7.768 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -364.429142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.429142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.608915 (E_RNA) where: Base-Base interactions energy: -221.453 where: short stacking energy: -103.405 Base-Backbone interact. energy: -0.342 local terms energy: -142.813907 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -325.160231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.160231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.416345 (E_RNA) where: Base-Base interactions energy: -198.515 where: short stacking energy: -113.146 Base-Backbone interact. energy: -0.003 local terms energy: -126.898217 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -23.410 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: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -664.482375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.482375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.500106 (E_RNA) where: Base-Base interactions energy: -444.567 where: short stacking energy: -212.255 Base-Backbone interact. energy: -0.997 local terms energy: -218.935901 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -56.890 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -676.464292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.464292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.906729 (E_RNA) where: Base-Base interactions energy: -455.119 where: short stacking energy: -225.223 Base-Backbone interact. energy: -0.231 local terms energy: -221.556405 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -66.052 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -641.405627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.405627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.418367 (E_RNA) where: Base-Base interactions energy: -435.212 where: short stacking energy: -209.293 Base-Backbone interact. energy: -0.510 local terms energy: -205.696246 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -55.630 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: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -583.755354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.755354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.978994 (E_RNA) where: Base-Base interactions energy: -400.239 where: short stacking energy: -173.590 Base-Backbone interact. energy: 0.680 local terms energy: -184.420466 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -34.880 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -499.793043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.793043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.814969 (E_RNA) where: Base-Base interactions energy: -316.422 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.129 local terms energy: -183.263859 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -461.141836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.141836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.334040 (E_RNA) where: Base-Base interactions energy: -291.330 where: short stacking energy: -139.486 Base-Backbone interact. energy: -0.466 local terms energy: -169.538166 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -35.220 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -32.027 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: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -383.667847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.667847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.772094 (E_RNA) where: Base-Base interactions energy: -238.506 where: short stacking energy: -120.521 Base-Backbone interact. energy: -0.931 local terms energy: -144.334623 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -16.517 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: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -362.631705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.631705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.682908 (E_RNA) where: Base-Base interactions energy: -229.075 where: short stacking energy: -111.466 Base-Backbone interact. energy: -0.685 local terms energy: -132.923075 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -16.759 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: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -368.857153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.857153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.936300 (E_RNA) where: Base-Base interactions energy: -232.227 where: short stacking energy: -130.901 Base-Backbone interact. energy: 1.938 local terms energy: -138.646928 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -40.823 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -21.577 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -342.343592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.343592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.343592 (E_RNA) where: Base-Base interactions energy: -202.142 where: short stacking energy: -107.430 Base-Backbone interact. energy: 2.613 local terms energy: -142.814431 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -21.568 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: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -700.955983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.955983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.013425 (E_RNA) where: Base-Base interactions energy: -472.665 where: short stacking energy: -229.060 Base-Backbone interact. energy: -0.143 local terms energy: -228.205819 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -69.882 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: 100 Temperature: 0.950000 Total energy: -618.339045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.339045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.920253 (E_RNA) where: Base-Base interactions energy: -419.652 where: short stacking energy: -196.445 Base-Backbone interact. energy: -0.560 local terms energy: -198.708875 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -48.566 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: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -613.779118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.779118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.928420 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -192.640 Base-Backbone interact. energy: -0.661 local terms energy: -191.727503 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -627.152896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.152896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.181029 (E_RNA) where: Base-Base interactions energy: -441.619 where: short stacking energy: -197.063 Base-Backbone interact. energy: -0.656 local terms energy: -184.905972 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -53.011 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: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -497.331468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.331468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.444284 (E_RNA) where: Base-Base interactions energy: -304.671 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.431 local terms energy: -192.341708 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -40.842 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: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -465.703927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.703927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.820206 (E_RNA) where: Base-Base interactions energy: -285.995 where: short stacking energy: -136.220 Base-Backbone interact. energy: 0.223 local terms energy: -180.047641 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -31.001 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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -430.096853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.096853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.115284 (E_RNA) where: Base-Base interactions energy: -273.837 where: short stacking energy: -131.850 Base-Backbone interact. energy: 0.981 local terms energy: -157.259478 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -27.082 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: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -398.373701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.373701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.576963 (E_RNA) where: Base-Base interactions energy: -258.895 where: short stacking energy: -118.544 Base-Backbone interact. energy: -0.351 local terms energy: -139.330749 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -24.637 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: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -364.750178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.750178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.888213 (E_RNA) where: Base-Base interactions energy: -240.782 where: short stacking energy: -113.682 Base-Backbone interact. energy: -0.483 local terms energy: -123.623134 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -18.022 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: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -356.439349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.439349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.749520 (E_RNA) where: Base-Base interactions energy: -195.936 where: short stacking energy: -105.734 Base-Backbone interact. energy: 2.305 local terms energy: -163.118529 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -29.921 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: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -699.220479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.220479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.220479 (E_RNA) where: Base-Base interactions energy: -472.416 where: short stacking energy: -237.654 Base-Backbone interact. energy: -0.004 local terms energy: -226.800993 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -65.677 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: 101 Temperature: 0.950000 Total energy: -614.557547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.557547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.622908 (E_RNA) where: Base-Base interactions energy: -412.471 where: short stacking energy: -198.271 Base-Backbone interact. energy: -0.723 local terms energy: -201.429269 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -48.719 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: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -617.375587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.375587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.866697 (E_RNA) where: Base-Base interactions energy: -423.164 where: short stacking energy: -202.822 Base-Backbone interact. energy: -1.136 local terms energy: -193.565843 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -52.870 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: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -617.075022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.075022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.384885 (E_RNA) where: Base-Base interactions energy: -411.798 where: short stacking energy: -192.332 Base-Backbone interact. energy: 2.578 local terms energy: -208.164984 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -52.876 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -509.636135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.636135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.830750 (E_RNA) where: Base-Base interactions energy: -320.346 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.212 local terms energy: -189.272492 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -527.253084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.253084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.332102 (E_RNA) where: Base-Base interactions energy: -344.538 where: short stacking energy: -158.045 Base-Backbone interact. energy: -1.177 local terms energy: -181.617905 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -440.011641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.011641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.180739 (E_RNA) where: Base-Base interactions energy: -292.539 where: short stacking energy: -128.870 Base-Backbone interact. energy: 4.702 local terms energy: -152.343169 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -368.362297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.362297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.377650 (E_RNA) where: Base-Base interactions energy: -233.133 where: short stacking energy: -117.621 Base-Backbone interact. energy: -0.623 local terms energy: -134.620871 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -17.412 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: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -354.253559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.253559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.907467 (E_RNA) where: Base-Base interactions energy: -205.306 where: short stacking energy: -102.798 Base-Backbone interact. energy: -0.415 local terms energy: -149.186562 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -18.487 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: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -316.967402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.967402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.257556 (E_RNA) where: Base-Base interactions energy: -187.047 where: short stacking energy: -97.447 Base-Backbone interact. energy: 1.664 local terms energy: -131.873941 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -16.431 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: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -711.609570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.609570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.712279 (E_RNA) where: Base-Base interactions energy: -473.415 where: short stacking energy: -241.183 Base-Backbone interact. energy: -0.546 local terms energy: -237.751394 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -72.422 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: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -641.301507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.301507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.751924 (E_RNA) where: Base-Base interactions energy: -441.070 where: short stacking energy: -208.553 Base-Backbone interact. energy: -0.798 local terms energy: -199.883507 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -49.215 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: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -623.383685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.383685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.488905 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -194.543 Base-Backbone interact. energy: 0.684 local terms energy: -203.529223 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -55.082 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: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -604.659423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.659423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.821140 (E_RNA) where: Base-Base interactions energy: -410.800 where: short stacking energy: -188.283 Base-Backbone interact. energy: -0.029 local terms energy: -193.992147 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -54.306 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: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -539.375657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.375657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.408618 (E_RNA) where: Base-Base interactions energy: -347.749 where: short stacking energy: -185.240 Base-Backbone interact. energy: -0.803 local terms energy: -190.856919 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -497.992604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.992604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.061006 (E_RNA) where: Base-Base interactions energy: -323.612 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.483 local terms energy: -173.965770 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -31.462 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: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -383.623074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.623074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.647471 (E_RNA) where: Base-Base interactions energy: -229.229 where: short stacking energy: -124.122 Base-Backbone interact. energy: 0.634 local terms energy: -155.052490 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -19.501 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: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -379.104174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.104174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.459842 (E_RNA) where: Base-Base interactions energy: -236.369 where: short stacking energy: -112.223 Base-Backbone interact. energy: 1.378 local terms energy: -144.469344 where: bonds (distance) C4'-P energy: -36.694 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -349.597546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.597546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.565629 (E_RNA) where: Base-Base interactions energy: -214.913 where: short stacking energy: -96.551 Base-Backbone interact. energy: -0.418 local terms energy: -135.234909 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -20.814 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -324.139418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.139418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.516160 (E_RNA) where: Base-Base interactions energy: -174.424 where: short stacking energy: -83.090 Base-Backbone interact. energy: 0.285 local terms energy: -150.376831 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -13.356 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: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -695.080796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.080796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.329423 (E_RNA) where: Base-Base interactions energy: -467.024 where: short stacking energy: -235.148 Base-Backbone interact. energy: -0.557 local terms energy: -227.748752 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -68.104 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: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -636.366106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.366106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.674375 (E_RNA) where: Base-Base interactions energy: -422.617 where: short stacking energy: -188.538 Base-Backbone interact. energy: -1.666 local terms energy: -212.391633 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -38.972 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -54.635 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -600.839645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.839645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.001615 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -191.198 Base-Backbone interact. energy: -1.247 local terms energy: -188.350110 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -606.481293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.481293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.516733 (E_RNA) where: Base-Base interactions energy: -413.273 where: short stacking energy: -194.919 Base-Backbone interact. energy: 0.169 local terms energy: -193.412533 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -55.243 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: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -534.878939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.878939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.878939 (E_RNA) where: Base-Base interactions energy: -336.438 where: short stacking energy: -179.525 Base-Backbone interact. energy: 0.492 local terms energy: -198.932460 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -53.756 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: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -492.513089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.513089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.803103 (E_RNA) where: Base-Base interactions energy: -319.265 where: short stacking energy: -134.620 Base-Backbone interact. energy: -0.606 local terms energy: -172.932585 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -384.758665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.758665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.791552 (E_RNA) where: Base-Base interactions energy: -232.142 where: short stacking energy: -118.500 Base-Backbone interact. energy: 0.313 local terms energy: -152.962029 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -372.938132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.938132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.245870 (E_RNA) where: Base-Base interactions energy: -223.106 where: short stacking energy: -112.804 Base-Backbone interact. energy: -0.072 local terms energy: -150.067756 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -344.300917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.300917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.612005 (E_RNA) where: Base-Base interactions energy: -195.156 where: short stacking energy: -98.099 Base-Backbone interact. energy: 0.600 local terms energy: -150.056399 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -18.691 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: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -328.900656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.900656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.008983 (E_RNA) where: Base-Base interactions energy: -188.155 where: short stacking energy: -91.586 Base-Backbone interact. energy: 1.374 local terms energy: -142.227969 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -20.994 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: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -670.284200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.284200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.595635 (E_RNA) where: Base-Base interactions energy: -449.785 where: short stacking energy: -207.979 Base-Backbone interact. energy: -0.576 local terms energy: -220.234166 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -67.910 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -650.476037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.476037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.634956 (E_RNA) where: Base-Base interactions energy: -445.143 where: short stacking energy: -217.543 Base-Backbone interact. energy: -0.029 local terms energy: -205.463285 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -636.173986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.173986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.453875 (E_RNA) where: Base-Base interactions energy: -441.705 where: short stacking energy: -212.171 Base-Backbone interact. energy: -0.177 local terms energy: -194.572688 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -56.635 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -602.868746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.868746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.482119 (E_RNA) where: Base-Base interactions energy: -423.291 where: short stacking energy: -195.051 Base-Backbone interact. energy: -2.638 local terms energy: -177.552726 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -47.218 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: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -535.565746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.565746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.914384 (E_RNA) where: Base-Base interactions energy: -348.159 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.390 local terms energy: -187.365732 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -43.071 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: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -520.174198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.174198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.226879 (E_RNA) where: Base-Base interactions energy: -332.005 where: short stacking energy: -190.215 Base-Backbone interact. energy: -1.414 local terms energy: -186.807976 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -398.668167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.668167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.724355 (E_RNA) where: Base-Base interactions energy: -245.365 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.602 local terms energy: -152.756894 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -29.030 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: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -390.014899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.014899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.109321 (E_RNA) where: Base-Base interactions energy: -243.507 where: short stacking energy: -120.510 Base-Backbone interact. energy: 0.649 local terms energy: -147.251702 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -25.887 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: 10 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -358.062200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.062200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.275441 (E_RNA) where: Base-Base interactions energy: -221.754 where: short stacking energy: -115.769 Base-Backbone interact. energy: 0.351 local terms energy: -136.872353 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -22.331 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: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -348.644225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.644225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.807216 (E_RNA) where: Base-Base interactions energy: -216.922 where: short stacking energy: -107.602 Base-Backbone interact. energy: 0.134 local terms energy: -132.018606 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -19.658 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: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -701.137541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.137541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.325133 (E_RNA) where: Base-Base interactions energy: -466.281 where: short stacking energy: -233.120 Base-Backbone interact. energy: 1.174 local terms energy: -236.217437 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -70.075 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: 105 Temperature: 0.950000 Total energy: -637.883004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.883004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.924868 (E_RNA) where: Base-Base interactions energy: -438.945 where: short stacking energy: -217.731 Base-Backbone interact. energy: -0.202 local terms energy: -198.776931 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -58.903 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -602.648359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.648359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.889613 (E_RNA) where: Base-Base interactions energy: -405.803 where: short stacking energy: -187.070 Base-Backbone interact. energy: -0.268 local terms energy: -196.818105 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -54.177 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: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -606.734300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.734300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.757605 (E_RNA) where: Base-Base interactions energy: -407.970 where: short stacking energy: -187.138 Base-Backbone interact. energy: 0.134 local terms energy: -198.921771 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -47.132 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: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -515.227161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.227161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.514089 (E_RNA) where: Base-Base interactions energy: -351.853 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.851 local terms energy: -162.809752 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -495.554940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.554940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.575277 (E_RNA) where: Base-Base interactions energy: -319.214 where: short stacking energy: -152.372 Base-Backbone interact. energy: 2.920 local terms energy: -179.280763 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -35.953 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -35.407 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: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -390.734803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.734803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.948565 (E_RNA) where: Base-Base interactions energy: -232.406 where: short stacking energy: -125.499 Base-Backbone interact. energy: 0.005 local terms energy: -158.547644 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -355.640044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.640044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.753389 (E_RNA) where: Base-Base interactions energy: -211.099 where: short stacking energy: -116.812 Base-Backbone interact. energy: -0.381 local terms energy: -144.273178 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -367.793842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.793842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.979740 (E_RNA) where: Base-Base interactions energy: -220.100 where: short stacking energy: -104.014 Base-Backbone interact. energy: -0.273 local terms energy: -147.606953 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -23.319 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: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -346.100369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.100369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.428633 (E_RNA) where: Base-Base interactions energy: -211.332 where: short stacking energy: -105.540 Base-Backbone interact. energy: -0.129 local terms energy: -134.966991 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -19.764 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: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -695.007086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.007086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.039696 (E_RNA) where: Base-Base interactions energy: -463.593 where: short stacking energy: -217.633 Base-Backbone interact. energy: -0.880 local terms energy: -230.567427 where: bonds (distance) C4'-P energy: -44.003 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -57.546 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -646.075446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.075446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.130892 (E_RNA) where: Base-Base interactions energy: -439.846 where: short stacking energy: -202.995 Base-Backbone interact. energy: -0.002 local terms energy: -206.282908 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -588.079603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.079603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.088430 (E_RNA) where: Base-Base interactions energy: -388.558 where: short stacking energy: -188.345 Base-Backbone interact. energy: -0.460 local terms energy: -199.070282 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -50.914 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: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -605.453622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.453622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.534437 (E_RNA) where: Base-Base interactions energy: -413.995 where: short stacking energy: -186.637 Base-Backbone interact. energy: -0.891 local terms energy: -190.648567 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -49.108 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -524.191538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.191538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.219812 (E_RNA) where: Base-Base interactions energy: -341.387 where: short stacking energy: -170.516 Base-Backbone interact. energy: -0.150 local terms energy: -182.682554 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -516.575545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.575545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.789586 (E_RNA) where: Base-Base interactions energy: -336.776 where: short stacking energy: -150.643 Base-Backbone interact. energy: -1.049 local terms energy: -178.964186 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -30.889 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: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -436.602282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.602282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.841720 (E_RNA) where: Base-Base interactions energy: -284.259 where: short stacking energy: -131.185 Base-Backbone interact. energy: -0.260 local terms energy: -152.322069 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -351.285005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.285005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.393643 (E_RNA) where: Base-Base interactions energy: -213.489 where: short stacking energy: -111.433 Base-Backbone interact. energy: 0.020 local terms energy: -137.923821 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -15.074 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: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -337.987264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.987264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.222744 (E_RNA) where: Base-Base interactions energy: -196.638 where: short stacking energy: -96.115 Base-Backbone interact. energy: -0.804 local terms energy: -140.780378 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -4.486 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: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -343.564449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.564449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.576780 (E_RNA) where: Base-Base interactions energy: -218.273 where: short stacking energy: -103.209 Base-Backbone interact. energy: 0.329 local terms energy: -125.631988 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -8.267 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: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -682.970990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.970990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.103146 (E_RNA) where: Base-Base interactions energy: -455.434 where: short stacking energy: -225.382 Base-Backbone interact. energy: -0.540 local terms energy: -227.129056 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -64.434 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: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -638.141365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.141365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.311430 (E_RNA) where: Base-Base interactions energy: -419.029 where: short stacking energy: -202.628 Base-Backbone interact. energy: 0.807 local terms energy: -220.089441 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -57.849 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -615.407617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.407617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.563370 (E_RNA) where: Base-Base interactions energy: -408.506 where: short stacking energy: -197.784 Base-Backbone interact. energy: 2.642 local terms energy: -209.699640 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -45.954 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -55.361 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -622.149994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.149994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.649003 (E_RNA) where: Base-Base interactions energy: -419.113 where: short stacking energy: -189.940 Base-Backbone interact. energy: -2.368 local terms energy: -201.168153 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -53.124 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -496.491704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.491704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.711451 (E_RNA) where: Base-Base interactions energy: -316.128 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.809 local terms energy: -179.775195 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -42.481 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: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -527.783781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.783781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.862911 (E_RNA) where: Base-Base interactions energy: -353.544 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.454 local terms energy: -173.864188 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -449.730523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.730523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.893021 (E_RNA) where: Base-Base interactions energy: -289.502 where: short stacking energy: -143.419 Base-Backbone interact. energy: -0.434 local terms energy: -159.956498 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -357.184972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.184972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.326809 (E_RNA) where: Base-Base interactions energy: -206.753 where: short stacking energy: -103.540 Base-Backbone interact. energy: -0.737 local terms energy: -149.836901 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -13.380 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -354.011236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.011236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.109079 (E_RNA) where: Base-Base interactions energy: -212.644 where: short stacking energy: -121.742 Base-Backbone interact. energy: 0.657 local terms energy: -142.122165 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -347.124986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.124986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.198861 (E_RNA) where: Base-Base interactions energy: -211.524 where: short stacking energy: -103.331 Base-Backbone interact. energy: -0.930 local terms energy: -135.744828 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -14.529 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: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -692.017518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.017518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.144665 (E_RNA) where: Base-Base interactions energy: -471.173 where: short stacking energy: -221.976 Base-Backbone interact. energy: 1.513 local terms energy: -222.484135 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -65.287 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: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -649.128794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.128794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.540116 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -211.822 Base-Backbone interact. energy: -0.587 local terms energy: -213.595266 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -54.537 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: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -600.615012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.615012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.803205 (E_RNA) where: Base-Base interactions energy: -402.903 where: short stacking energy: -190.846 Base-Backbone interact. energy: -0.639 local terms energy: -197.261687 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -609.692131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.692131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.710752 (E_RNA) where: Base-Base interactions energy: -421.042 where: short stacking energy: -189.160 Base-Backbone interact. energy: -0.934 local terms energy: -187.734215 where: bonds (distance) C4'-P energy: -35.537 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -51.036 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: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -539.727683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.727683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.808611 (E_RNA) where: Base-Base interactions energy: -348.399 where: short stacking energy: -163.962 Base-Backbone interact. energy: -1.008 local terms energy: -190.400980 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -37.385 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: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -480.903411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.903411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.945886 (E_RNA) where: Base-Base interactions energy: -305.084 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.670 local terms energy: -175.191748 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -445.087345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.087345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.211032 (E_RNA) where: Base-Base interactions energy: -286.055 where: short stacking energy: -144.853 Base-Backbone interact. energy: -0.488 local terms energy: -158.668000 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -35.917 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -31.237 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: 108 Temperature: 1.250000 Total energy: -360.523273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.523273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.612241 (E_RNA) where: Base-Base interactions energy: -222.481 where: short stacking energy: -120.307 Base-Backbone interact. energy: -0.095 local terms energy: -138.036828 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -20.219 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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -380.012488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.012488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.368051 (E_RNA) where: Base-Base interactions energy: -222.228 where: short stacking energy: -122.856 Base-Backbone interact. energy: -0.855 local terms energy: -157.285237 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -20.563 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: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -346.652618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.652618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.667040 (E_RNA) where: Base-Base interactions energy: -204.724 where: short stacking energy: -97.079 Base-Backbone interact. energy: -0.371 local terms energy: -141.571572 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -693.509867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.509867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.629532 (E_RNA) where: Base-Base interactions energy: -456.477 where: short stacking energy: -229.725 Base-Backbone interact. energy: -0.216 local terms energy: -236.936768 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -63.798 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -644.547116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.547116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.838152 (E_RNA) where: Base-Base interactions energy: -438.252 where: short stacking energy: -201.381 Base-Backbone interact. energy: -0.502 local terms energy: -206.083962 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -54.963 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -607.661642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.661642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.943041 (E_RNA) where: Base-Base interactions energy: -417.386 where: short stacking energy: -194.414 Base-Backbone interact. energy: -0.207 local terms energy: -190.350396 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -53.086 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -614.015801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.015801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.132968 (E_RNA) where: Base-Base interactions energy: -406.511 where: short stacking energy: -204.266 Base-Backbone interact. energy: -0.866 local terms energy: -206.755610 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -56.294 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: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -540.154852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.154852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.594050 (E_RNA) where: Base-Base interactions energy: -346.525 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.649 local terms energy: -193.419976 where: bonds (distance) C4'-P energy: -34.676 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -457.056049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.056049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.161677 (E_RNA) where: Base-Base interactions energy: -295.629 where: short stacking energy: -149.826 Base-Backbone interact. energy: 5.628 local terms energy: -167.161161 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -33.090 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: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -466.924919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.924919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.202547 (E_RNA) where: Base-Base interactions energy: -303.850 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.110 local terms energy: -163.242981 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -381.209410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.209410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.324414 (E_RNA) where: Base-Base interactions energy: -222.620 where: short stacking energy: -117.765 Base-Backbone interact. energy: -0.200 local terms energy: -158.504744 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -369.140568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.140568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.289390 (E_RNA) where: Base-Base interactions energy: -219.080 where: short stacking energy: -105.707 Base-Backbone interact. energy: -0.674 local terms energy: -149.534824 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -29.521 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: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -349.942901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.942901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.278088 (E_RNA) where: Base-Base interactions energy: -223.957 where: short stacking energy: -115.780 Base-Backbone interact. energy: -0.478 local terms energy: -125.843419 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -15.704 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: 110 Temperature: 0.900000 Total energy: -696.721868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.721868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.780641 (E_RNA) where: Base-Base interactions energy: -470.257 where: short stacking energy: -228.333 Base-Backbone interact. energy: -0.235 local terms energy: -226.288139 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -63.200 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: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -657.019051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.019051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.234098 (E_RNA) where: Base-Base interactions energy: -452.633 where: short stacking energy: -206.563 Base-Backbone interact. energy: -0.487 local terms energy: -204.114185 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -64.268 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -637.974052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.974052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.076377 (E_RNA) where: Base-Base interactions energy: -437.162 where: short stacking energy: -218.198 Base-Backbone interact. energy: -0.543 local terms energy: -200.371555 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -60.354 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -582.258649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.258649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.564425 (E_RNA) where: Base-Base interactions energy: -398.918 where: short stacking energy: -174.416 Base-Backbone interact. energy: -1.057 local terms energy: -182.590135 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -542.615880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.615880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.652642 (E_RNA) where: Base-Base interactions energy: -357.351 where: short stacking energy: -186.530 Base-Backbone interact. energy: -1.369 local terms energy: -183.932549 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -51.769 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: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -437.153282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.153282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.420084 (E_RNA) where: Base-Base interactions energy: -273.156 where: short stacking energy: -122.597 Base-Backbone interact. energy: 0.674 local terms energy: -164.937629 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -437.979949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.979949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.315925 (E_RNA) where: Base-Base interactions energy: -283.024 where: short stacking energy: -140.322 Base-Backbone interact. energy: -0.665 local terms energy: -154.627412 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -34.242 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: 110 Temperature: 1.250000 Total energy: -381.126632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.126632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.275100 (E_RNA) where: Base-Base interactions energy: -239.563 where: short stacking energy: -116.145 Base-Backbone interact. energy: -0.517 local terms energy: -141.195038 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -25.535 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: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -362.978921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.978921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.177184 (E_RNA) where: Base-Base interactions energy: -213.877 where: short stacking energy: -104.768 Base-Backbone interact. energy: -0.287 local terms energy: -149.012641 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -358.666346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.666346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.911249 (E_RNA) where: Base-Base interactions energy: -222.235 where: short stacking energy: -115.936 Base-Backbone interact. energy: -0.269 local terms energy: -136.407090 where: bonds (distance) C4'-P energy: -35.814 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -25.494 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: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -684.841226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.841226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.898382 (E_RNA) where: Base-Base interactions energy: -456.880 where: short stacking energy: -220.399 Base-Backbone interact. energy: -0.098 local terms energy: -227.920086 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -65.945 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: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -645.771253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.771253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.793067 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -194.804 Base-Backbone interact. energy: -0.795 local terms energy: -208.644639 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -47.566 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -51.225 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: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -620.973245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.973245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.979895 (E_RNA) where: Base-Base interactions energy: -426.623 where: short stacking energy: -200.942 Base-Backbone interact. energy: 1.384 local terms energy: -195.740715 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -58.479 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -537.279521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.279521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.643527 (E_RNA) where: Base-Base interactions energy: -349.222 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.399 local terms energy: -188.022118 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -46.164 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: 8 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -587.663187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.663187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.705783 (E_RNA) where: Base-Base interactions energy: -406.164 where: short stacking energy: -190.435 Base-Backbone interact. energy: 0.314 local terms energy: -181.855631 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -444.477835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.477835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.723441 (E_RNA) where: Base-Base interactions energy: -287.019 where: short stacking energy: -137.623 Base-Backbone interact. energy: 1.637 local terms energy: -159.340817 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -31.711 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: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -428.393188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.393188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.473712 (E_RNA) where: Base-Base interactions energy: -272.667 where: short stacking energy: -146.790 Base-Backbone interact. energy: -0.173 local terms energy: -155.633889 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -32.994 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -363.228609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.228609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.315520 (E_RNA) where: Base-Base interactions energy: -204.106 where: short stacking energy: -113.299 Base-Backbone interact. energy: -0.087 local terms energy: -159.122972 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -42.433 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -22.221 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: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -350.393231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.393231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.502245 (E_RNA) where: Base-Base interactions energy: -208.340 where: short stacking energy: -102.750 Base-Backbone interact. energy: -0.514 local terms energy: -141.647833 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -35.728 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -18.018 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: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -339.337450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.337450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.337450 (E_RNA) where: Base-Base interactions energy: -214.284 where: short stacking energy: -102.311 Base-Backbone interact. energy: 0.419 local terms energy: -125.472403 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -9.646 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: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -687.677750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.677750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.754727 (E_RNA) where: Base-Base interactions energy: -465.525 where: short stacking energy: -220.524 Base-Backbone interact. energy: -0.190 local terms energy: -222.040603 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -67.030 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -659.752603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.752603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.864450 (E_RNA) where: Base-Base interactions energy: -435.675 where: short stacking energy: -211.104 Base-Backbone interact. energy: -0.157 local terms energy: -224.032356 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -62.727 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: 112 Temperature: 1.000000 Total energy: -621.021531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.021531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.097741 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -195.687 Base-Backbone interact. energy: -0.383 local terms energy: -195.554857 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -56.114 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: 112 Temperature: 1.050000 Total energy: -556.902695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.902695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.920207 (E_RNA) where: Base-Base interactions energy: -360.817 where: short stacking energy: -171.495 Base-Backbone interact. energy: 3.866 local terms energy: -199.969018 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -590.984338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.984338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.043334 (E_RNA) where: Base-Base interactions energy: -395.458 where: short stacking energy: -194.634 Base-Backbone interact. energy: -0.757 local terms energy: -194.828310 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -48.498 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: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -497.193516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.193516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.324546 (E_RNA) where: Base-Base interactions energy: -333.632 where: short stacking energy: -162.453 Base-Backbone interact. energy: 0.277 local terms energy: -163.969481 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -368.670881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.670881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.922250 (E_RNA) where: Base-Base interactions energy: -215.162 where: short stacking energy: -112.199 Base-Backbone interact. energy: 0.107 local terms energy: -153.867108 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -25.811 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: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -434.182641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.182641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.210041 (E_RNA) where: Base-Base interactions energy: -275.037 where: short stacking energy: -139.561 Base-Backbone interact. energy: -0.254 local terms energy: -158.919453 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -39.317 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: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -361.857490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.857490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.938430 (E_RNA) where: Base-Base interactions energy: -209.019 where: short stacking energy: -113.146 Base-Backbone interact. energy: 0.155 local terms energy: -153.075225 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -353.381892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.381892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.955916 (E_RNA) where: Base-Base interactions energy: -240.370 where: short stacking energy: -115.056 Base-Backbone interact. energy: 0.373 local terms energy: -113.959668 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -16.317 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: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -687.118894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.118894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.118894 (E_RNA) where: Base-Base interactions energy: -460.054 where: short stacking energy: -229.002 Base-Backbone interact. energy: -0.405 local terms energy: -226.659745 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -70.337 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: 113 Temperature: 0.950000 Total energy: -657.310952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.310952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.483174 (E_RNA) where: Base-Base interactions energy: -442.264 where: short stacking energy: -224.675 Base-Backbone interact. energy: -0.310 local terms energy: -214.909374 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -66.143 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: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -622.723284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.723284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.752462 (E_RNA) where: Base-Base interactions energy: -419.131 where: short stacking energy: -199.701 Base-Backbone interact. energy: -0.094 local terms energy: -203.527592 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -558.428416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.428416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.551394 (E_RNA) where: Base-Base interactions energy: -371.223 where: short stacking energy: -180.372 Base-Backbone interact. energy: 1.961 local terms energy: -189.289559 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -46.924 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: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -552.200681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.200681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.729279 (E_RNA) where: Base-Base interactions energy: -367.133 where: short stacking energy: -185.855 Base-Backbone interact. energy: 1.775 local terms energy: -187.370687 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -51.069 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: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -429.041706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.041706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.122417 (E_RNA) where: Base-Base interactions energy: -286.307 where: short stacking energy: -115.489 Base-Backbone interact. energy: -0.113 local terms energy: -142.702983 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -38.450 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -12.402 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -384.182761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.182761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.278146 (E_RNA) where: Base-Base interactions energy: -214.329 where: short stacking energy: -115.704 Base-Backbone interact. energy: -0.734 local terms energy: -169.214726 where: bonds (distance) C4'-P energy: -40.043 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -32.276 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: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -364.118482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.118482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.381638 (E_RNA) where: Base-Base interactions energy: -227.266 where: short stacking energy: -121.212 Base-Backbone interact. energy: -0.170 local terms energy: -136.945406 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -22.803 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: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -345.646586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.646586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.701941 (E_RNA) where: Base-Base interactions energy: -211.179 where: short stacking energy: -104.269 Base-Backbone interact. energy: -0.668 local terms energy: -133.855362 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -17.265 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: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -355.021114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.021114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.218096 (E_RNA) where: Base-Base interactions energy: -209.723 where: short stacking energy: -107.593 Base-Backbone interact. energy: -0.314 local terms energy: -145.180583 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -22.767 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: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -694.606257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.606257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.672092 (E_RNA) where: Base-Base interactions energy: -464.579 where: short stacking energy: -228.669 Base-Backbone interact. energy: -0.342 local terms energy: -229.750891 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -68.064 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: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -657.276326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.276326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.393746 (E_RNA) where: Base-Base interactions energy: -431.781 where: short stacking energy: -204.633 Base-Backbone interact. energy: -0.258 local terms energy: -225.355469 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -61.932 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -587.068389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.068389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.122555 (E_RNA) where: Base-Base interactions energy: -388.059 where: short stacking energy: -179.243 Base-Backbone interact. energy: 1.504 local terms energy: -200.567795 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -44.069 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: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -595.215284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.215284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.245617 (E_RNA) where: Base-Base interactions energy: -399.533 where: short stacking energy: -186.126 Base-Backbone interact. energy: -0.362 local terms energy: -195.351123 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -37.887 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -46.916 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: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -519.026061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.026061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.255757 (E_RNA) where: Base-Base interactions energy: -337.497 where: short stacking energy: -147.302 Base-Backbone interact. energy: -0.345 local terms energy: -181.412915 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -41.093 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: 114 Temperature: 1.150000 Total energy: -440.765693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.765693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.416592 (E_RNA) where: Base-Base interactions energy: -266.866 where: short stacking energy: -140.089 Base-Backbone interact. energy: -0.441 local terms energy: -174.109130 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -37.184 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: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -396.588099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.588099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.714367 (E_RNA) where: Base-Base interactions energy: -231.513 where: short stacking energy: -132.676 Base-Backbone interact. energy: 3.427 local terms energy: -168.627880 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -380.797342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.797342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.826017 (E_RNA) where: Base-Base interactions energy: -216.398 where: short stacking energy: -106.126 Base-Backbone interact. energy: -0.432 local terms energy: -163.996364 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -25.595 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: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -345.311685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.311685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.605205 (E_RNA) where: Base-Base interactions energy: -213.032 where: short stacking energy: -97.742 Base-Backbone interact. energy: 0.483 local terms energy: -133.055788 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -22.927 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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -327.468089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.468089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.549137 (E_RNA) where: Base-Base interactions energy: -200.437 where: short stacking energy: -93.480 Base-Backbone interact. energy: -0.346 local terms energy: -126.766400 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -687.748365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.748365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.847711 (E_RNA) where: Base-Base interactions energy: -472.788 where: short stacking energy: -218.230 Base-Backbone interact. energy: 2.251 local terms energy: -217.310909 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -47.114 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -61.982 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: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -683.307166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.307166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.388441 (E_RNA) where: Base-Base interactions energy: -463.200 where: short stacking energy: -216.299 Base-Backbone interact. energy: -0.680 local terms energy: -219.508437 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -63.984 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -608.285765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.285765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.435082 (E_RNA) where: Base-Base interactions energy: -409.780 where: short stacking energy: -183.703 Base-Backbone interact. energy: -1.345 local terms energy: -197.309692 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -45.962 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: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -596.018554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.018554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.159314 (E_RNA) where: Base-Base interactions energy: -407.711 where: short stacking energy: -189.337 Base-Backbone interact. energy: -0.636 local terms energy: -187.812280 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -523.073462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.073462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.461355 (E_RNA) where: Base-Base interactions energy: -338.142 where: short stacking energy: -165.540 Base-Backbone interact. energy: 2.141 local terms energy: -187.459881 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -380.047879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.047879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.093688 (E_RNA) where: Base-Base interactions energy: -228.856 where: short stacking energy: -129.177 Base-Backbone interact. energy: -0.145 local terms energy: -151.092314 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -35.471 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -19.272 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: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -406.664346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.664346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.105634 (E_RNA) where: Base-Base interactions energy: -249.638 where: short stacking energy: -140.603 Base-Backbone interact. energy: -0.152 local terms energy: -157.314998 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -38.720 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -34.738 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: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -359.911533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.911533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.962405 (E_RNA) where: Base-Base interactions energy: -224.041 where: short stacking energy: -98.255 Base-Backbone interact. energy: -0.096 local terms energy: -135.825070 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -11.148 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: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -367.657693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.657693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.254546 (E_RNA) where: Base-Base interactions energy: -220.639 where: short stacking energy: -120.817 Base-Backbone interact. energy: -0.603 local terms energy: -147.012519 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -27.782 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: 115 Temperature: 1.350000 Total energy: -338.365193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.365193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.444660 (E_RNA) where: Base-Base interactions energy: -206.720 where: short stacking energy: -115.953 Base-Backbone interact. energy: 0.556 local terms energy: -132.280618 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -18.071 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: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -687.495502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.495502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.503512 (E_RNA) where: Base-Base interactions energy: -475.113 where: short stacking energy: -231.564 Base-Backbone interact. energy: -0.645 local terms energy: -211.745275 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -64.158 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -695.761378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.761378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.032538 (E_RNA) where: Base-Base interactions energy: -473.861 where: short stacking energy: -223.036 Base-Backbone interact. energy: -0.828 local terms energy: -221.342983 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -67.125 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -627.411321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.411321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.737829 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -198.953 Base-Backbone interact. energy: -0.415 local terms energy: -196.579256 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -55.650 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -594.426783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.426783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.680270 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -192.156 Base-Backbone interact. energy: -1.667 local terms energy: -190.349747 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -52.407 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: 116 Temperature: 1.100000 Total energy: -529.033165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.033165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.295507 (E_RNA) where: Base-Base interactions energy: -342.678 where: short stacking energy: -180.404 Base-Backbone interact. energy: -1.552 local terms energy: -185.065519 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -397.187116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.187116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.329338 (E_RNA) where: Base-Base interactions energy: -232.140 where: short stacking energy: -141.303 Base-Backbone interact. energy: -0.226 local terms energy: -164.963194 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -384.717504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.717504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.087129 (E_RNA) where: Base-Base interactions energy: -237.341 where: short stacking energy: -106.986 Base-Backbone interact. energy: -0.647 local terms energy: -147.099106 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -370.639162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.639162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.996995 (E_RNA) where: Base-Base interactions energy: -213.902 where: short stacking energy: -106.707 Base-Backbone interact. energy: -2.104 local terms energy: -154.991130 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -19.618 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: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -356.081069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.081069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.728469 (E_RNA) where: Base-Base interactions energy: -199.952 where: short stacking energy: -105.518 Base-Backbone interact. energy: -1.354 local terms energy: -155.422408 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -348.733416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.733416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.932021 (E_RNA) where: Base-Base interactions energy: -219.038 where: short stacking energy: -113.994 Base-Backbone interact. energy: -0.796 local terms energy: -129.098602 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -14.626 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -686.362996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.362996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.432359 (E_RNA) where: Base-Base interactions energy: -454.853 where: short stacking energy: -224.167 Base-Backbone interact. energy: -1.114 local terms energy: -230.464845 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -67.487 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -641.725386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.725386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.940171 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -198.064 Base-Backbone interact. energy: -0.352 local terms energy: -219.360105 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -666.421497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.421497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.459728 (E_RNA) where: Base-Base interactions energy: -449.562 where: short stacking energy: -212.814 Base-Backbone interact. energy: -0.378 local terms energy: -216.519459 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -64.120 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -539.803424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.803424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.928478 (E_RNA) where: Base-Base interactions energy: -355.072 where: short stacking energy: -189.519 Base-Backbone interact. energy: -0.277 local terms energy: -184.579442 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -46.156 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: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -582.949169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.949169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.056081 (E_RNA) where: Base-Base interactions energy: -386.666 where: short stacking energy: -165.007 Base-Backbone interact. energy: -0.924 local terms energy: -195.465627 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -396.361789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.361789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.417926 (E_RNA) where: Base-Base interactions energy: -246.440 where: short stacking energy: -120.621 Base-Backbone interact. energy: -0.232 local terms energy: -149.746141 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -371.819880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.819880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.908548 (E_RNA) where: Base-Base interactions energy: -228.278 where: short stacking energy: -113.378 Base-Backbone interact. energy: 0.094 local terms energy: -143.724120 where: bonds (distance) C4'-P energy: -33.272 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -20.502 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -355.144532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.144532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.359699 (E_RNA) where: Base-Base interactions energy: -217.406 where: short stacking energy: -110.450 Base-Backbone interact. energy: -1.659 local terms energy: -136.294451 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -12.741 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -345.147276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.147276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.211631 (E_RNA) where: Base-Base interactions energy: -217.907 where: short stacking energy: -99.950 Base-Backbone interact. energy: -1.445 local terms energy: -125.859715 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -23.132 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: 117 Temperature: 1.350000 Total energy: -350.415136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.415136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.752324 (E_RNA) where: Base-Base interactions energy: -215.282 where: short stacking energy: -127.778 Base-Backbone interact. energy: 1.246 local terms energy: -136.716372 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -27.796 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: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -683.365313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.365313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.394805 (E_RNA) where: Base-Base interactions energy: -456.876 where: short stacking energy: -225.100 Base-Backbone interact. energy: -1.339 local terms energy: -225.179260 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -648.748505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.748505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.962116 (E_RNA) where: Base-Base interactions energy: -423.931 where: short stacking energy: -191.529 Base-Backbone interact. energy: -0.247 local terms energy: -224.783360 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -53.186 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: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -637.228529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.228529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.524045 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -203.411 Base-Backbone interact. energy: -0.221 local terms energy: -220.620301 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -55.690 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: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -566.182580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.182580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.242302 (E_RNA) where: Base-Base interactions energy: -365.863 where: short stacking energy: -196.353 Base-Backbone interact. energy: -0.218 local terms energy: -200.160720 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -58.270 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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -568.746647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.746647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.781717 (E_RNA) where: Base-Base interactions energy: -384.364 where: short stacking energy: -183.525 Base-Backbone interact. energy: -0.406 local terms energy: -184.012056 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -54.410 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -418.481727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.481727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.615288 (E_RNA) where: Base-Base interactions energy: -254.994 where: short stacking energy: -127.746 Base-Backbone interact. energy: -0.761 local terms energy: -162.860546 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -375.030462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.030462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.237531 (E_RNA) where: Base-Base interactions energy: -214.599 where: short stacking energy: -105.174 Base-Backbone interact. energy: 1.235 local terms energy: -161.873933 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -372.892077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.892077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.262517 (E_RNA) where: Base-Base interactions energy: -225.823 where: short stacking energy: -121.293 Base-Backbone interact. energy: -0.748 local terms energy: -146.691223 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -23.031 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -347.927880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.927880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.032229 (E_RNA) where: Base-Base interactions energy: -200.543 where: short stacking energy: -107.832 Base-Backbone interact. energy: 0.834 local terms energy: -148.323412 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -15.093 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: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -341.400566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.400566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.429809 (E_RNA) where: Base-Base interactions energy: -192.255 where: short stacking energy: -95.996 Base-Backbone interact. energy: -0.573 local terms energy: -148.602240 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -38.876 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -15.878 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: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -693.480662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.480662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.593723 (E_RNA) where: Base-Base interactions energy: -458.310 where: short stacking energy: -224.338 Base-Backbone interact. energy: -1.377 local terms energy: -233.906947 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -69.339 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: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -663.560139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.560139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.591041 (E_RNA) where: Base-Base interactions energy: -445.784 where: short stacking energy: -214.533 Base-Backbone interact. energy: -0.269 local terms energy: -217.537724 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -35.108 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -58.591 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: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -648.915117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.915117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.948540 (E_RNA) where: Base-Base interactions energy: -431.022 where: short stacking energy: -215.724 Base-Backbone interact. energy: -0.098 local terms energy: -217.828967 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -64.547 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: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -581.456693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.456693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.639134 (E_RNA) where: Base-Base interactions energy: -398.992 where: short stacking energy: -185.207 Base-Backbone interact. energy: -1.163 local terms energy: -181.483851 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -560.131339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.131339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.163383 (E_RNA) where: Base-Base interactions energy: -375.432 where: short stacking energy: -184.459 Base-Backbone interact. energy: -0.359 local terms energy: -184.372196 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -55.532 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -436.253882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.253882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.280939 (E_RNA) where: Base-Base interactions energy: -264.761 where: short stacking energy: -152.723 Base-Backbone interact. energy: -0.386 local terms energy: -171.133513 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -37.985 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: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -404.537248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.537248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.596336 (E_RNA) where: Base-Base interactions energy: -253.834 where: short stacking energy: -117.705 Base-Backbone interact. energy: -0.603 local terms energy: -150.159421 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -371.370163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.370163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.472849 (E_RNA) where: Base-Base interactions energy: -240.029 where: short stacking energy: -109.004 Base-Backbone interact. energy: -0.087 local terms energy: -131.356836 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -15.916 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: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -337.561750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.561750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.811753 (E_RNA) where: Base-Base interactions energy: -193.509 where: short stacking energy: -100.236 Base-Backbone interact. energy: -0.286 local terms energy: -144.017482 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -23.934 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: 119 Temperature: 1.350000 Total energy: -324.379455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.379455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.599567 (E_RNA) where: Base-Base interactions energy: -191.057 where: short stacking energy: -96.186 Base-Backbone interact. energy: 0.323 local terms energy: -133.865955 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -684.815038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.815038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.028710 (E_RNA) where: Base-Base interactions energy: -463.199 where: short stacking energy: -230.706 Base-Backbone interact. energy: 0.839 local terms energy: -222.669244 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -66.079 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: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -631.013757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.013757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.375197 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -198.160 Base-Backbone interact. energy: 1.255 local terms energy: -206.814665 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -56.344 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: 120 Temperature: 1.000000 Total energy: -616.086525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.086525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.127120 (E_RNA) where: Base-Base interactions energy: -405.631 where: short stacking energy: -187.615 Base-Backbone interact. energy: -0.282 local terms energy: -210.214100 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -53.037 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: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -585.029670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.029670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.098825 (E_RNA) where: Base-Base interactions energy: -400.693 where: short stacking energy: -181.996 Base-Backbone interact. energy: -0.559 local terms energy: -183.846785 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -46.371 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: 120 Temperature: 1.100000 Total energy: -533.768634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.768634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.060301 (E_RNA) where: Base-Base interactions energy: -344.949 where: short stacking energy: -175.498 Base-Backbone interact. energy: -0.942 local terms energy: -188.169778 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -44.905 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: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -440.579632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.579632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.628969 (E_RNA) where: Base-Base interactions energy: -258.816 where: short stacking energy: -140.437 Base-Backbone interact. energy: -0.231 local terms energy: -181.582602 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -398.106068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.106068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.323684 (E_RNA) where: Base-Base interactions energy: -241.205 where: short stacking energy: -117.538 Base-Backbone interact. energy: -0.181 local terms energy: -156.937709 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -389.518300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.518300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.573594 (E_RNA) where: Base-Base interactions energy: -252.444 where: short stacking energy: -135.939 Base-Backbone interact. energy: -0.280 local terms energy: -136.850153 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -354.931095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.931095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.044891 (E_RNA) where: Base-Base interactions energy: -206.134 where: short stacking energy: -104.244 Base-Backbone interact. energy: -0.722 local terms energy: -148.188750 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -340.888324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.888324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.202492 (E_RNA) where: Base-Base interactions energy: -211.438 where: short stacking energy: -112.366 Base-Backbone interact. energy: -0.756 local terms energy: -130.008641 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -16.304 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: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -698.790958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.790958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.980072 (E_RNA) where: Base-Base interactions energy: -465.651 where: short stacking energy: -224.668 Base-Backbone interact. energy: -0.278 local terms energy: -233.051180 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -67.307 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -632.974784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.974784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.062541 (E_RNA) where: Base-Base interactions energy: -420.769 where: short stacking energy: -211.270 Base-Backbone interact. energy: -0.300 local terms energy: -211.993495 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -46.304 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -64.022 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: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -624.799011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.799011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.877959 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -198.422 Base-Backbone interact. energy: -1.019 local terms energy: -204.915276 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -566.147959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.247892 (E_RNA) where: Base-Base interactions energy: -366.241 where: short stacking energy: -177.134 Base-Backbone interact. energy: 0.442 local terms energy: -200.449689 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -43.917 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: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -563.333462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.333462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.524997 (E_RNA) where: Base-Base interactions energy: -387.510 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.768 local terms energy: -175.247154 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -38.350 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -37.317 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: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -429.800465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.800465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.850818 (E_RNA) where: Base-Base interactions energy: -256.008 where: short stacking energy: -145.612 Base-Backbone interact. energy: 0.057 local terms energy: -173.899416 where: bonds (distance) C4'-P energy: -40.269 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -41.092 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: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -389.320879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.320879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.560952 (E_RNA) where: Base-Base interactions energy: -240.038 where: short stacking energy: -124.295 Base-Backbone interact. energy: -0.904 local terms energy: -148.618842 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -21.191 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -376.813608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.813608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.087445 (E_RNA) where: Base-Base interactions energy: -228.326 where: short stacking energy: -124.966 Base-Backbone interact. energy: 0.190 local terms energy: -148.951076 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -370.504338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.504338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.561248 (E_RNA) where: Base-Base interactions energy: -223.926 where: short stacking energy: -123.468 Base-Backbone interact. energy: -0.490 local terms energy: -146.145430 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -22.684 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: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -341.296598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.296598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.413331 (E_RNA) where: Base-Base interactions energy: -212.013 where: short stacking energy: -107.598 Base-Backbone interact. energy: 3.375 local terms energy: -132.775274 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -11.810 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: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -696.543737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.543737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.543737 (E_RNA) where: Base-Base interactions energy: -461.739 where: short stacking energy: -226.781 Base-Backbone interact. energy: -0.717 local terms energy: -234.087279 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -47.642 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -66.193 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: 122 Temperature: 0.950000 Total energy: -657.919233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.919233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.013832 (E_RNA) where: Base-Base interactions energy: -446.564 where: short stacking energy: -225.526 Base-Backbone interact. energy: -0.590 local terms energy: -210.860142 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -63.650 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -611.271214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.271214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.560985 (E_RNA) where: Base-Base interactions energy: -414.570 where: short stacking energy: -189.904 Base-Backbone interact. energy: -0.281 local terms energy: -196.710097 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -52.685 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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -563.466020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.466020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.655732 (E_RNA) where: Base-Base interactions energy: -369.092 where: short stacking energy: -177.879 Base-Backbone interact. energy: -1.300 local terms energy: -193.263925 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -34.383 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -53.426 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: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -580.602103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.602103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.835913 (E_RNA) where: Base-Base interactions energy: -386.080 where: short stacking energy: -162.757 Base-Backbone interact. energy: -1.130 local terms energy: -193.625652 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -46.600 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: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -435.108047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.108047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.286657 (E_RNA) where: Base-Base interactions energy: -259.553 where: short stacking energy: -149.928 Base-Backbone interact. energy: -0.622 local terms energy: -175.111688 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -37.720 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: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -400.795400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.795400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.077096 (E_RNA) where: Base-Base interactions energy: -237.602 where: short stacking energy: -125.661 Base-Backbone interact. energy: -0.741 local terms energy: -162.734868 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -27.525 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: 122 Temperature: 1.250000 Total energy: -383.579983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.579983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.637663 (E_RNA) where: Base-Base interactions energy: -232.782 where: short stacking energy: -133.124 Base-Backbone interact. energy: -0.797 local terms energy: -150.058939 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -385.323358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.323358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.381427 (E_RNA) where: Base-Base interactions energy: -235.361 where: short stacking energy: -134.358 Base-Backbone interact. energy: -0.443 local terms energy: -149.577792 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -38.257 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -25.242 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: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -322.480229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.480229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.663601 (E_RNA) where: Base-Base interactions energy: -191.689 where: short stacking energy: -102.447 Base-Backbone interact. energy: -0.478 local terms energy: -130.496563 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -23.780 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: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -681.247602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.247602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.563934 (E_RNA) where: Base-Base interactions energy: -462.660 where: short stacking energy: -233.731 Base-Backbone interact. energy: -0.224 local terms energy: -218.679277 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -64.974 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -669.062895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.062895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.257084 (E_RNA) where: Base-Base interactions energy: -436.931 where: short stacking energy: -210.424 Base-Backbone interact. energy: -0.280 local terms energy: -232.045749 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -53.188 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -64.900 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: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -600.446063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.446063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.877188 (E_RNA) where: Base-Base interactions energy: -408.249 where: short stacking energy: -177.799 Base-Backbone interact. energy: -0.433 local terms energy: -192.195693 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -590.165376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.165376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.238323 (E_RNA) where: Base-Base interactions energy: -392.699 where: short stacking energy: -188.295 Base-Backbone interact. energy: -0.186 local terms energy: -197.352921 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -573.426255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.426255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.464943 (E_RNA) where: Base-Base interactions energy: -388.435 where: short stacking energy: -179.236 Base-Backbone interact. energy: 0.019 local terms energy: -185.048851 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -42.565 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: 6 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -434.279019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.279019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.491679 (E_RNA) where: Base-Base interactions energy: -266.037 where: short stacking energy: -139.444 Base-Backbone interact. energy: -0.984 local terms energy: -167.470546 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -33.654 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: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -414.316902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.316902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.526659 (E_RNA) where: Base-Base interactions energy: -256.526 where: short stacking energy: -126.882 Base-Backbone interact. energy: 2.459 local terms energy: -160.459631 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -379.075800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.075800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.174988 (E_RNA) where: Base-Base interactions energy: -238.843 where: short stacking energy: -147.653 Base-Backbone interact. energy: -0.327 local terms energy: -140.004669 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -25.259 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: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -363.617508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.617508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.162363 (E_RNA) where: Base-Base interactions energy: -218.183 where: short stacking energy: -103.824 Base-Backbone interact. energy: -0.273 local terms energy: -145.706842 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -345.058993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.058993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.157087 (E_RNA) where: Base-Base interactions energy: -209.420 where: short stacking energy: -112.349 Base-Backbone interact. energy: -0.404 local terms energy: -135.332542 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -18.948 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: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -690.969510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.969510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.984728 (E_RNA) where: Base-Base interactions energy: -470.542 where: short stacking energy: -226.119 Base-Backbone interact. energy: -0.160 local terms energy: -220.282097 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -66.213 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -680.214342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.214342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.284763 (E_RNA) where: Base-Base interactions energy: -451.831 where: short stacking energy: -218.556 Base-Backbone interact. energy: -0.786 local terms energy: -227.668288 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -67.628 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: 124 Temperature: 1.000000 Total energy: -605.014885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.014885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.175448 (E_RNA) where: Base-Base interactions energy: -406.782 where: short stacking energy: -210.897 Base-Backbone interact. energy: -0.133 local terms energy: -198.260667 where: bonds (distance) C4'-P energy: -37.903 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -56.109 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -595.912146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.912146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.974643 (E_RNA) where: Base-Base interactions energy: -415.395 where: short stacking energy: -183.256 Base-Backbone interact. energy: -0.660 local terms energy: -179.919433 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -42.403 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: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -587.025140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.025140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.100551 (E_RNA) where: Base-Base interactions energy: -406.710 where: short stacking energy: -183.928 Base-Backbone interact. energy: -0.307 local terms energy: -180.083355 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -43.340 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: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -403.572734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.572734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.596011 (E_RNA) where: Base-Base interactions energy: -237.411 where: short stacking energy: -137.292 Base-Backbone interact. energy: -0.334 local terms energy: -165.850362 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -393.205897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.205897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.568465 (E_RNA) where: Base-Base interactions energy: -234.617 where: short stacking energy: -143.532 Base-Backbone interact. energy: -0.276 local terms energy: -158.675502 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -394.691421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.691421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.803980 (E_RNA) where: Base-Base interactions energy: -232.198 where: short stacking energy: -126.061 Base-Backbone interact. energy: -0.127 local terms energy: -162.478952 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -355.895236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.895236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.131418 (E_RNA) where: Base-Base interactions energy: -218.177 where: short stacking energy: -110.703 Base-Backbone interact. energy: -0.695 local terms energy: -137.259457 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -338.341448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.341448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.401891 (E_RNA) where: Base-Base interactions energy: -199.383 where: short stacking energy: -106.621 Base-Backbone interact. energy: 0.079 local terms energy: -139.098279 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -15.123 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: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -683.189443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.189443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.377249 (E_RNA) where: Base-Base interactions energy: -455.758 where: short stacking energy: -224.487 Base-Backbone interact. energy: 1.926 local terms energy: -229.544556 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -66.399 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -680.897431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.897431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.294005 (E_RNA) where: Base-Base interactions energy: -453.093 where: short stacking energy: -224.154 Base-Backbone interact. energy: -0.299 local terms energy: -227.902227 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -68.095 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -604.396372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.396372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.449346 (E_RNA) where: Base-Base interactions energy: -395.369 where: short stacking energy: -205.410 Base-Backbone interact. energy: 1.599 local terms energy: -210.679280 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -39.130 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -60.449 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -594.023080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.023080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.115152 (E_RNA) where: Base-Base interactions energy: -402.668 where: short stacking energy: -175.895 Base-Backbone interact. energy: -0.466 local terms energy: -190.980865 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -577.795004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.795004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.925671 (E_RNA) where: Base-Base interactions energy: -391.318 where: short stacking energy: -178.655 Base-Backbone interact. energy: 0.638 local terms energy: -187.245201 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -449.798858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.798858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.939438 (E_RNA) where: Base-Base interactions energy: -287.090 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.413 local terms energy: -162.436405 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -365.685682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.685682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.917244 (E_RNA) where: Base-Base interactions energy: -226.775 where: short stacking energy: -107.237 Base-Backbone interact. energy: -0.228 local terms energy: -138.914019 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -406.060735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.060735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.513093 (E_RNA) where: Base-Base interactions energy: -260.631 where: short stacking energy: -141.511 Base-Backbone interact. energy: 0.045 local terms energy: -145.927045 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -37.859 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: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -345.701953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.701953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.938536 (E_RNA) where: Base-Base interactions energy: -204.500 where: short stacking energy: -106.914 Base-Backbone interact. energy: 0.193 local terms energy: -141.631513 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -361.973443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.973443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.049376 (E_RNA) where: Base-Base interactions energy: -201.410 where: short stacking energy: -109.641 Base-Backbone interact. energy: -0.387 local terms energy: -160.252475 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -677.662415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.662415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.946631 (E_RNA) where: Base-Base interactions energy: -454.418 where: short stacking energy: -214.391 Base-Backbone interact. energy: 0.283 local terms energy: -223.811873 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -59.097 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: 126 Temperature: 0.950000 Total energy: -681.737111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.737111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.012761 (E_RNA) where: Base-Base interactions energy: -464.718 where: short stacking energy: -217.705 Base-Backbone interact. energy: -0.679 local terms energy: -216.615727 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -66.978 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -603.329919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.329919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.608895 (E_RNA) where: Base-Base interactions energy: -401.813 where: short stacking energy: -190.034 Base-Backbone interact. energy: 0.161 local terms energy: -201.957395 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -585.006103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.006103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.106244 (E_RNA) where: Base-Base interactions energy: -390.878 where: short stacking energy: -196.608 Base-Backbone interact. energy: -0.707 local terms energy: -193.520667 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -39.791 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -55.944 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: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -585.714595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.714595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.202188 (E_RNA) where: Base-Base interactions energy: -396.123 where: short stacking energy: -181.655 Base-Backbone interact. energy: -0.910 local terms energy: -189.169195 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -423.641037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.641037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.870674 (E_RNA) where: Base-Base interactions energy: -264.231 where: short stacking energy: -144.687 Base-Backbone interact. energy: 8.580 local terms energy: -168.218819 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -35.865 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: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -408.829575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.829575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.372438 (E_RNA) where: Base-Base interactions energy: -240.975 where: short stacking energy: -136.017 Base-Backbone interact. energy: 0.269 local terms energy: -168.666232 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -41.359 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: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -364.331150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.331150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.889891 (E_RNA) where: Base-Base interactions energy: -229.408 where: short stacking energy: -124.375 Base-Backbone interact. energy: -0.503 local terms energy: -134.979337 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -20.057 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -357.384023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.384023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.415161 (E_RNA) where: Base-Base interactions energy: -220.375 where: short stacking energy: -113.549 Base-Backbone interact. energy: 2.681 local terms energy: -139.720617 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -19.423 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: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -327.819495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.819495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.163215 (E_RNA) where: Base-Base interactions energy: -189.232 where: short stacking energy: -92.945 Base-Backbone interact. energy: -0.651 local terms energy: -138.280499 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -13.249 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: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -682.825860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.825860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.873632 (E_RNA) where: Base-Base interactions energy: -461.449 where: short stacking energy: -219.013 Base-Backbone interact. energy: -0.190 local terms energy: -221.234153 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -60.200 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -677.907849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.907849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.074774 (E_RNA) where: Base-Base interactions energy: -459.422 where: short stacking energy: -223.165 Base-Backbone interact. energy: -0.125 local terms energy: -218.527639 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -43.789 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -64.695 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: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -596.434729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.434729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.636459 (E_RNA) where: Base-Base interactions energy: -401.722 where: short stacking energy: -187.836 Base-Backbone interact. energy: -0.226 local terms energy: -194.688392 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -56.576 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: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -584.090249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.090249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.362315 (E_RNA) where: Base-Base interactions energy: -385.750 where: short stacking energy: -173.718 Base-Backbone interact. energy: -1.095 local terms energy: -197.516420 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -47.983 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: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -550.789454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.789454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.871511 (E_RNA) where: Base-Base interactions energy: -362.290 where: short stacking energy: -189.362 Base-Backbone interact. energy: -0.064 local terms energy: -188.517372 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -54.694 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -439.260420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.260420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.563384 (E_RNA) where: Base-Base interactions energy: -261.376 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.353 local terms energy: -177.834347 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -376.005681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.005681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.122494 (E_RNA) where: Base-Base interactions energy: -225.930 where: short stacking energy: -120.027 Base-Backbone interact. energy: -0.593 local terms energy: -149.599505 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -34.950 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -358.246534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.246534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.683557 (E_RNA) where: Base-Base interactions energy: -205.747 where: short stacking energy: -108.084 Base-Backbone interact. energy: -0.589 local terms energy: -152.347203 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -350.259870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.259870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.433518 (E_RNA) where: Base-Base interactions energy: -210.635 where: short stacking energy: -112.918 Base-Backbone interact. energy: -0.461 local terms energy: -139.337521 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -327.340022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.340022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.933104 (E_RNA) where: Base-Base interactions energy: -193.595 where: short stacking energy: -103.641 Base-Backbone interact. energy: -0.547 local terms energy: -133.790781 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -701.590133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.590133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.634273 (E_RNA) where: Base-Base interactions energy: -469.594 where: short stacking energy: -219.256 Base-Backbone interact. energy: -0.641 local terms energy: -231.398582 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -66.965 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: 128 Temperature: 0.950000 Total energy: -689.341577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.341577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.389050 (E_RNA) where: Base-Base interactions energy: -457.268 where: short stacking energy: -227.230 Base-Backbone interact. energy: -0.061 local terms energy: -232.060119 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -636.817874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.817874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.993215 (E_RNA) where: Base-Base interactions energy: -427.041 where: short stacking energy: -208.158 Base-Backbone interact. energy: 0.051 local terms energy: -210.003803 where: bonds (distance) C4'-P energy: -33.529 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -53.958 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: 128 Temperature: 1.050000 Total energy: -598.194980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.194980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.372058 (E_RNA) where: Base-Base interactions energy: -403.347 where: short stacking energy: -193.449 Base-Backbone interact. energy: -0.757 local terms energy: -194.268217 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -48.570 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: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -507.987865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.987865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.048403 (E_RNA) where: Base-Base interactions energy: -319.871 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.355 local terms energy: -187.821621 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -42.085 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -412.038076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.038076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.084931 (E_RNA) where: Base-Base interactions energy: -250.591 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.889 local terms energy: -160.604466 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -413.479721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.479721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.883699 (E_RNA) where: Base-Base interactions energy: -260.697 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.285 local terms energy: -152.901802 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -354.194693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.194693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.235083 (E_RNA) where: Base-Base interactions energy: -219.293 where: short stacking energy: -115.948 Base-Backbone interact. energy: -1.003 local terms energy: -133.938893 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -16.395 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: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -356.719932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.719932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.755602 (E_RNA) where: Base-Base interactions energy: -215.405 where: short stacking energy: -115.674 Base-Backbone interact. energy: -0.178 local terms energy: -141.172907 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -333.678523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.678523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.895514 (E_RNA) where: Base-Base interactions energy: -193.959 where: short stacking energy: -84.999 Base-Backbone interact. energy: -1.240 local terms energy: -138.696760 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -20.029 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: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -704.291191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.291191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.449556 (E_RNA) where: Base-Base interactions energy: -468.721 where: short stacking energy: -237.895 Base-Backbone interact. energy: -0.192 local terms energy: -235.536533 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -71.676 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -676.658630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.658630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.801731 (E_RNA) where: Base-Base interactions energy: -453.673 where: short stacking energy: -230.857 Base-Backbone interact. energy: 0.758 local terms energy: -223.887264 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -67.619 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: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -644.948805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.948805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.129726 (E_RNA) where: Base-Base interactions energy: -438.685 where: short stacking energy: -216.594 Base-Backbone interact. energy: 1.492 local terms energy: -207.936060 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -60.404 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -599.533071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.533071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.110094 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -180.838 Base-Backbone interact. energy: -0.995 local terms energy: -202.111187 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -48.609 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: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -513.766264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.766264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.822773 (E_RNA) where: Base-Base interactions energy: -334.009 where: short stacking energy: -171.698 Base-Backbone interact. energy: -0.173 local terms energy: -179.640922 where: bonds (distance) C4'-P energy: -36.043 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -44.489 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: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -415.103986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.103986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.129631 (E_RNA) where: Base-Base interactions energy: -250.563 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.048 local terms energy: -164.517787 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -37.650 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -374.827257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.827257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.877315 (E_RNA) where: Base-Base interactions energy: -223.062 where: short stacking energy: -135.091 Base-Backbone interact. energy: -0.482 local terms energy: -151.333128 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -373.212048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.212048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.581078 (E_RNA) where: Base-Base interactions energy: -234.996 where: short stacking energy: -121.031 Base-Backbone interact. energy: 0.239 local terms energy: -138.824160 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -26.254 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: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -352.143656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.143656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.348499 (E_RNA) where: Base-Base interactions energy: -201.723 where: short stacking energy: -100.874 Base-Backbone interact. energy: -0.097 local terms energy: -150.529193 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -332.763683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.763683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.222245 (E_RNA) where: Base-Base interactions energy: -195.276 where: short stacking energy: -94.680 Base-Backbone interact. energy: -0.109 local terms energy: -137.837555 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -20.500 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: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -701.465873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.465873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.563754 (E_RNA) where: Base-Base interactions energy: -475.841 where: short stacking energy: -234.051 Base-Backbone interact. energy: -0.181 local terms energy: -225.541833 where: bonds (distance) C4'-P energy: -35.927 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -68.571 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: 130 Temperature: 0.950000 Total energy: -676.610539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.610539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.651253 (E_RNA) where: Base-Base interactions energy: -457.907 where: short stacking energy: -220.194 Base-Backbone interact. energy: -0.249 local terms energy: -218.495060 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -65.592 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: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -627.467951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.467951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.866172 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -211.996 Base-Backbone interact. energy: 1.047 local terms energy: -205.744306 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -61.493 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -587.873951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.873951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.915972 (E_RNA) where: Base-Base interactions energy: -391.788 where: short stacking energy: -176.983 Base-Backbone interact. energy: -0.554 local terms energy: -195.574096 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -519.359270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.359270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.555054 (E_RNA) where: Base-Base interactions energy: -343.276 where: short stacking energy: -146.198 Base-Backbone interact. energy: -1.830 local terms energy: -174.449705 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -418.975095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.975095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.997806 (E_RNA) where: Base-Base interactions energy: -249.164 where: short stacking energy: -135.419 Base-Backbone interact. energy: 0.519 local terms energy: -170.353059 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -382.197775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.197775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.234924 (E_RNA) where: Base-Base interactions energy: -238.724 where: short stacking energy: -134.854 Base-Backbone interact. energy: -1.307 local terms energy: -142.203901 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -356.244111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.244111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.401431 (E_RNA) where: Base-Base interactions energy: -206.720 where: short stacking energy: -98.559 Base-Backbone interact. energy: -1.792 local terms energy: -147.888864 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -9.570 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: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -353.917690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.917690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.917690 (E_RNA) where: Base-Base interactions energy: -194.023 where: short stacking energy: -90.489 Base-Backbone interact. energy: -1.205 local terms energy: -158.689611 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -18.706 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: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -351.871496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.871496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.248871 (E_RNA) where: Base-Base interactions energy: -210.139 where: short stacking energy: -118.463 Base-Backbone interact. energy: 2.932 local terms energy: -145.041788 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -24.337 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: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -684.132718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.132718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.200425 (E_RNA) where: Base-Base interactions energy: -465.713 where: short stacking energy: -222.544 Base-Backbone interact. energy: 1.053 local terms energy: -219.540841 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -62.692 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: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -675.292019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.292019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.693726 (E_RNA) where: Base-Base interactions energy: -450.589 where: short stacking energy: -214.672 Base-Backbone interact. energy: -0.828 local terms energy: -224.276035 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -64.495 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: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -631.483422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.483422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.567283 (E_RNA) where: Base-Base interactions energy: -426.496 where: short stacking energy: -199.207 Base-Backbone interact. energy: -0.473 local terms energy: -204.598208 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -59.380 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: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -610.681084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.681084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.837546 (E_RNA) where: Base-Base interactions energy: -410.087 where: short stacking energy: -190.523 Base-Backbone interact. energy: -0.209 local terms energy: -200.541891 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -51.598 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: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -525.310090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.310090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.186395 (E_RNA) where: Base-Base interactions energy: -338.937 where: short stacking energy: -170.563 Base-Backbone interact. energy: 1.284 local terms energy: -188.532926 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -445.045072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.045072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.147022 (E_RNA) where: Base-Base interactions energy: -270.205 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.256 local terms energy: -174.686301 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -402.402505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.402505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.692615 (E_RNA) where: Base-Base interactions energy: -249.084 where: short stacking energy: -135.030 Base-Backbone interact. energy: 0.010 local terms energy: -153.619258 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -355.698875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.698875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.172714 (E_RNA) where: Base-Base interactions energy: -210.629 where: short stacking energy: -101.478 Base-Backbone interact. energy: -0.399 local terms energy: -145.144815 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -363.850598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.850598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.083494 (E_RNA) where: Base-Base interactions energy: -220.777 where: short stacking energy: -105.712 Base-Backbone interact. energy: -0.338 local terms energy: -142.968156 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -347.481443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.481443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.521273 (E_RNA) where: Base-Base interactions energy: -215.483 where: short stacking energy: -113.946 Base-Backbone interact. energy: -0.217 local terms energy: -131.820836 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -21.678 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: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -689.503287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.503287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.623487 (E_RNA) where: Base-Base interactions energy: -464.293 where: short stacking energy: -222.044 Base-Backbone interact. energy: -0.081 local terms energy: -225.249220 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -65.305 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -669.932181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.932181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.019693 (E_RNA) where: Base-Base interactions energy: -457.648 where: short stacking energy: -215.132 Base-Backbone interact. energy: 0.157 local terms energy: -212.528661 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -29.910 tors. eta vs tors. theta energy: -61.412 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -617.323801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.323801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.654813 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -192.536 Base-Backbone interact. energy: -0.969 local terms energy: -201.299798 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -52.590 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: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -601.905988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.905988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.093732 (E_RNA) where: Base-Base interactions energy: -405.822 where: short stacking energy: -188.805 Base-Backbone interact. energy: -1.247 local terms energy: -195.024167 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -52.227 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: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -532.589808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.589808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.692901 (E_RNA) where: Base-Base interactions energy: -342.724 where: short stacking energy: -171.029 Base-Backbone interact. energy: 3.595 local terms energy: -193.564120 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -429.229094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.229094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.439380 (E_RNA) where: Base-Base interactions energy: -255.528 where: short stacking energy: -147.573 Base-Backbone interact. energy: 0.395 local terms energy: -174.306599 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -375.670796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.670796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.879815 (E_RNA) where: Base-Base interactions energy: -221.924 where: short stacking energy: -122.216 Base-Backbone interact. energy: 0.953 local terms energy: -154.908519 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -31.813 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -382.040062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.040062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.064426 (E_RNA) where: Base-Base interactions energy: -232.292 where: short stacking energy: -114.394 Base-Backbone interact. energy: 0.412 local terms energy: -150.184936 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -21.518 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: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -350.672021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.672021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.816704 (E_RNA) where: Base-Base interactions energy: -216.696 where: short stacking energy: -108.279 Base-Backbone interact. energy: 1.097 local terms energy: -135.217739 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -21.143 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -336.569141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.569141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.709730 (E_RNA) where: Base-Base interactions energy: -204.367 where: short stacking energy: -106.464 Base-Backbone interact. energy: -0.461 local terms energy: -131.882293 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -17.321 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: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -703.140313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.140313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.381077 (E_RNA) where: Base-Base interactions energy: -469.438 where: short stacking energy: -233.268 Base-Backbone interact. energy: -0.151 local terms energy: -233.792156 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -68.634 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -647.172659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.172659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.370660 (E_RNA) where: Base-Base interactions energy: -438.969 where: short stacking energy: -204.482 Base-Backbone interact. energy: 0.369 local terms energy: -208.771305 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -662.141580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.141580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.141580 (E_RNA) where: Base-Base interactions energy: -448.007 where: short stacking energy: -216.094 Base-Backbone interact. energy: -0.190 local terms energy: -213.944827 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -60.313 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: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -591.824125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.824125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.923935 (E_RNA) where: Base-Base interactions energy: -394.272 where: short stacking energy: -199.271 Base-Backbone interact. energy: -0.387 local terms energy: -197.264265 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -55.257 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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -529.164665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.164665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.534005 (E_RNA) where: Base-Base interactions energy: -331.870 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.619 local terms energy: -197.044710 where: bonds (distance) C4'-P energy: -38.673 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -45.910 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: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -438.379870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.379870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.579534 (E_RNA) where: Base-Base interactions energy: -262.796 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.164 local terms energy: -175.619673 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -40.300 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: 133 Temperature: 1.200000 Total energy: -374.395956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.395956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.397739 (E_RNA) where: Base-Base interactions energy: -222.457 where: short stacking energy: -119.516 Base-Backbone interact. energy: -1.936 local terms energy: -150.005082 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -25.358 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: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -386.796166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.796166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.157415 (E_RNA) where: Base-Base interactions energy: -221.570 where: short stacking energy: -109.993 Base-Backbone interact. energy: -1.228 local terms energy: -164.359027 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -26.205 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: 133 Temperature: 1.300000 Total energy: -358.602233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.602233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.747901 (E_RNA) where: Base-Base interactions energy: -203.466 where: short stacking energy: -105.071 Base-Backbone interact. energy: -0.623 local terms energy: -154.658785 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -18.254 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: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -335.658083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.658083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.857384 (E_RNA) where: Base-Base interactions energy: -202.500 where: short stacking energy: -108.963 Base-Backbone interact. energy: -0.454 local terms energy: -132.902780 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -20.466 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -693.171694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.171694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.209211 (E_RNA) where: Base-Base interactions energy: -470.834 where: short stacking energy: -226.753 Base-Backbone interact. energy: -0.139 local terms energy: -222.236932 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -65.304 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: 134 Temperature: 0.950000 Total energy: -662.305414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.305414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.362348 (E_RNA) where: Base-Base interactions energy: -456.304 where: short stacking energy: -195.745 Base-Backbone interact. energy: -0.327 local terms energy: -205.730981 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -40.156 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -59.683 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -677.907090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.907090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.433537 (E_RNA) where: Base-Base interactions energy: -464.816 where: short stacking energy: -229.771 Base-Backbone interact. energy: -0.318 local terms energy: -213.299167 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -66.933 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -579.512680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.512680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.549016 (E_RNA) where: Base-Base interactions energy: -380.024 where: short stacking energy: -188.006 Base-Backbone interact. energy: -0.006 local terms energy: -199.519036 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -55.487 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -508.781530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.781530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.273411 (E_RNA) where: Base-Base interactions energy: -330.698 where: short stacking energy: -159.165 Base-Backbone interact. energy: -0.830 local terms energy: -177.744806 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -40.253 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -453.239410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.239410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.380399 (E_RNA) where: Base-Base interactions energy: -277.944 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.205 local terms energy: -175.231428 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -395.697767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.697767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.750220 (E_RNA) where: Base-Base interactions energy: -217.645 where: short stacking energy: -119.388 Base-Backbone interact. energy: 0.399 local terms energy: -178.504657 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -34.682 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: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -343.967564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.967564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.295150 (E_RNA) where: Base-Base interactions energy: -197.441 where: short stacking energy: -105.583 Base-Backbone interact. energy: -0.450 local terms energy: -146.404667 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -39.104 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -16.509 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: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -363.659974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.659974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.936703 (E_RNA) where: Base-Base interactions energy: -223.909 where: short stacking energy: -106.354 Base-Backbone interact. energy: 1.356 local terms energy: -141.383963 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -335.098789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.098789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.244447 (E_RNA) where: Base-Base interactions energy: -204.366 where: short stacking energy: -92.590 Base-Backbone interact. energy: 2.339 local terms energy: -133.217589 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -16.346 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: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -690.305398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.305398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.418710 (E_RNA) where: Base-Base interactions energy: -466.690 where: short stacking energy: -230.996 Base-Backbone interact. energy: -0.039 local terms energy: -223.689708 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -66.213 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -678.807350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.807350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.072037 (E_RNA) where: Base-Base interactions energy: -456.333 where: short stacking energy: -226.732 Base-Backbone interact. energy: -0.470 local terms energy: -222.269076 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -38.164 tors. eta vs tors. theta energy: -65.848 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: 135 Temperature: 1.000000 Total energy: -660.131736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.131736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.223048 (E_RNA) where: Base-Base interactions energy: -444.624 where: short stacking energy: -196.867 Base-Backbone interact. energy: -0.399 local terms energy: -215.200492 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -58.366 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: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -594.469642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.469642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.482884 (E_RNA) where: Base-Base interactions energy: -401.955 where: short stacking energy: -189.402 Base-Backbone interact. energy: -0.290 local terms energy: -192.238468 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -34.281 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -520.211080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.211080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.276400 (E_RNA) where: Base-Base interactions energy: -335.280 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.838 local terms energy: -184.158318 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -44.107 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: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -455.698400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.698400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.820786 (E_RNA) where: Base-Base interactions energy: -276.761 where: short stacking energy: -141.389 Base-Backbone interact. energy: 0.176 local terms energy: -179.235798 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -39.897 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -35.474 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: 135 Temperature: 1.200000 Total energy: -395.292479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.292479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.484215 (E_RNA) where: Base-Base interactions energy: -234.282 where: short stacking energy: -122.517 Base-Backbone interact. energy: -0.841 local terms energy: -160.360902 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -371.605573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.605573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.738742 (E_RNA) where: Base-Base interactions energy: -223.567 where: short stacking energy: -127.455 Base-Backbone interact. energy: -0.438 local terms energy: -147.734297 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -22.759 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -367.032492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.032492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.118941 (E_RNA) where: Base-Base interactions energy: -225.803 where: short stacking energy: -109.381 Base-Backbone interact. energy: 0.560 local terms energy: -141.876112 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -19.081 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: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -333.189017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.189017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.279614 (E_RNA) where: Base-Base interactions energy: -200.728 where: short stacking energy: -103.676 Base-Backbone interact. energy: 0.589 local terms energy: -133.140582 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -19.361 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: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -690.663330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.663330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.784923 (E_RNA) where: Base-Base interactions energy: -460.263 where: short stacking energy: -228.142 Base-Backbone interact. energy: -0.193 local terms energy: -230.328772 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -64.962 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: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -679.841950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.841950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.012036 (E_RNA) where: Base-Base interactions energy: -452.620 where: short stacking energy: -215.441 Base-Backbone interact. energy: -1.756 local terms energy: -225.635900 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -64.245 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -636.445575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.445575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.334739 (E_RNA) where: Base-Base interactions energy: -445.053 where: short stacking energy: -201.168 Base-Backbone interact. energy: -0.500 local terms energy: -191.781847 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -51.405 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: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -570.786143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.786143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.897203 (E_RNA) where: Base-Base interactions energy: -369.782 where: short stacking energy: -171.797 Base-Backbone interact. energy: -1.369 local terms energy: -199.746075 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -46.105 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: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -526.443532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.443532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.443532 (E_RNA) where: Base-Base interactions energy: -352.965 where: short stacking energy: -171.646 Base-Backbone interact. energy: -0.422 local terms energy: -173.056340 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -45.674 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: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -428.014604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.014604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.030086 (E_RNA) where: Base-Base interactions energy: -269.543 where: short stacking energy: -138.151 Base-Backbone interact. energy: -0.349 local terms energy: -158.138049 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -27.916 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: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -411.671161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.671161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.769322 (E_RNA) where: Base-Base interactions energy: -239.639 where: short stacking energy: -130.169 Base-Backbone interact. energy: -2.140 local terms energy: -169.990130 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -36.170 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -384.933989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.933989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.282665 (E_RNA) where: Base-Base interactions energy: -248.969 where: short stacking energy: -120.457 Base-Backbone interact. energy: 0.227 local terms energy: -136.540644 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -386.613608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.613608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.847082 (E_RNA) where: Base-Base interactions energy: -227.271 where: short stacking energy: -111.195 Base-Backbone interact. energy: 0.995 local terms energy: -160.571102 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -362.491234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.491234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.707255 (E_RNA) where: Base-Base interactions energy: -225.852 where: short stacking energy: -119.372 Base-Backbone interact. energy: 0.191 local terms energy: -137.045711 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -20.046 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: 137 Temperature: 0.900000 Total energy: -691.166156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.166156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.230776 (E_RNA) where: Base-Base interactions energy: -461.917 where: short stacking energy: -225.951 Base-Backbone interact. energy: -0.178 local terms energy: -229.136050 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -64.780 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: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -680.499647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.499647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.499647 (E_RNA) where: Base-Base interactions energy: -456.506 where: short stacking energy: -223.733 Base-Backbone interact. energy: -0.268 local terms energy: -223.725684 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -70.659 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -636.603493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.603493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.725049 (E_RNA) where: Base-Base interactions energy: -431.448 where: short stacking energy: -214.456 Base-Backbone interact. energy: -0.674 local terms energy: -204.602538 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -59.366 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: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -579.461563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.461563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.497837 (E_RNA) where: Base-Base interactions energy: -390.983 where: short stacking energy: -181.651 Base-Backbone interact. energy: 0.974 local terms energy: -189.489641 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -522.422043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.422043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.765151 (E_RNA) where: Base-Base interactions energy: -326.867 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.259 local terms energy: -195.639754 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -51.524 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: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -413.558138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.558138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.146643 (E_RNA) where: Base-Base interactions energy: -247.474 where: short stacking energy: -135.246 Base-Backbone interact. energy: -0.298 local terms energy: -166.374418 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -445.385103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.385103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.602431 (E_RNA) where: Base-Base interactions energy: -268.610 where: short stacking energy: -142.019 Base-Backbone interact. energy: -1.019 local terms energy: -175.972706 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -379.383840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.383840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.720052 (E_RNA) where: Base-Base interactions energy: -217.883 where: short stacking energy: -122.583 Base-Backbone interact. energy: -0.481 local terms energy: -161.356304 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -30.759 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: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -372.478076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.478076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.822686 (E_RNA) where: Base-Base interactions energy: -231.174 where: short stacking energy: -122.358 Base-Backbone interact. energy: -0.678 local terms energy: -140.970938 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -364.538799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.538799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.594234 (E_RNA) where: Base-Base interactions energy: -229.823 where: short stacking energy: -107.968 Base-Backbone interact. energy: -0.505 local terms energy: -134.266574 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -26.823 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: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -691.065974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.065974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.085947 (E_RNA) where: Base-Base interactions energy: -470.592 where: short stacking energy: -225.846 Base-Backbone interact. energy: -0.257 local terms energy: -220.236937 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -63.270 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -679.877205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.877205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.887676 (E_RNA) where: Base-Base interactions energy: -451.949 where: short stacking energy: -213.258 Base-Backbone interact. energy: -0.882 local terms energy: -227.056701 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -638.083949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.083949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.404460 (E_RNA) where: Base-Base interactions energy: -423.149 where: short stacking energy: -192.900 Base-Backbone interact. energy: -0.198 local terms energy: -215.057364 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -54.612 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: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -615.088552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.088552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.090031 (E_RNA) where: Base-Base interactions energy: -404.314 where: short stacking energy: -191.768 Base-Backbone interact. energy: -0.114 local terms energy: -210.662119 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -52.726 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: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -528.010982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.010982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.271461 (E_RNA) where: Base-Base interactions energy: -347.879 where: short stacking energy: -162.910 Base-Backbone interact. energy: -1.130 local terms energy: -179.261920 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -398.361078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.361078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.629330 (E_RNA) where: Base-Base interactions energy: -237.942 where: short stacking energy: -135.654 Base-Backbone interact. energy: -0.176 local terms energy: -160.510742 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -461.982950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.982950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.166496 (E_RNA) where: Base-Base interactions energy: -287.128 where: short stacking energy: -158.393 Base-Backbone interact. energy: 0.393 local terms energy: -175.431273 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -43.316 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: 138 Temperature: 1.250000 Total energy: -374.698645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.698645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.712339 (E_RNA) where: Base-Base interactions energy: -219.463 where: short stacking energy: -111.245 Base-Backbone interact. energy: -0.360 local terms energy: -154.889619 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -37.978 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -339.400669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.400669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.550615 (E_RNA) where: Base-Base interactions energy: -196.555 where: short stacking energy: -103.111 Base-Backbone interact. energy: 1.420 local terms energy: -144.415243 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -24.533 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: 138 Temperature: 1.350000 Total energy: -347.294875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.294875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.330747 (E_RNA) where: Base-Base interactions energy: -206.069 where: short stacking energy: -102.313 Base-Backbone interact. energy: 0.790 local terms energy: -142.051828 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -15.713 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: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -688.119953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.119953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.363742 (E_RNA) where: Base-Base interactions energy: -476.639 where: short stacking energy: -230.762 Base-Backbone interact. energy: -1.326 local terms energy: -210.398807 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -43.054 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -65.087 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -653.289158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.289158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.630615 (E_RNA) where: Base-Base interactions energy: -430.646 where: short stacking energy: -213.336 Base-Backbone interact. energy: -0.439 local terms energy: -222.545943 where: bonds (distance) C4'-P energy: -45.899 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -46.674 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -58.051 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -634.768860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.768860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.990388 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -198.630 Base-Backbone interact. energy: -0.718 local terms energy: -213.891358 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -55.827 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -550.497773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.497773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.150553 (E_RNA) where: Base-Base interactions energy: -351.088 where: short stacking energy: -173.013 Base-Backbone interact. energy: -1.313 local terms energy: -198.749752 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -42.818 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: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -593.835484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.835484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.008020 (E_RNA) where: Base-Base interactions energy: -392.506 where: short stacking energy: -188.574 Base-Backbone interact. energy: -0.915 local terms energy: -200.587553 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -38.684 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -29.265 tors. eta vs tors. theta energy: -51.046 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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -417.383945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.383945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.528638 (E_RNA) where: Base-Base interactions energy: -253.748 where: short stacking energy: -130.800 Base-Backbone interact. energy: -0.925 local terms energy: -162.855397 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -406.127270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.127270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.310005 (E_RNA) where: Base-Base interactions energy: -246.868 where: short stacking energy: -138.775 Base-Backbone interact. energy: -0.267 local terms energy: -159.174718 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -33.716 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: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -348.533081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.533081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.618971 (E_RNA) where: Base-Base interactions energy: -198.581 where: short stacking energy: -100.170 Base-Backbone interact. energy: -0.638 local terms energy: -149.400111 where: bonds (distance) C4'-P energy: -36.121 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -361.885141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.885141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.075736 (E_RNA) where: Base-Base interactions energy: -216.554 where: short stacking energy: -122.547 Base-Backbone interact. energy: -0.117 local terms energy: -145.404873 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -333.167390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.167390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.957925 (E_RNA) where: Base-Base interactions energy: -187.415 where: short stacking energy: -102.427 Base-Backbone interact. energy: 0.882 local terms energy: -147.425436 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -15.247 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: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -707.961232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.961232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.151013 (E_RNA) where: Base-Base interactions energy: -480.761 where: short stacking energy: -239.574 Base-Backbone interact. energy: -0.383 local terms energy: -227.006676 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -65.399 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: 140 Temperature: 0.950000 Total energy: -676.640254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.640254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.649677 (E_RNA) where: Base-Base interactions energy: -452.057 where: short stacking energy: -219.490 Base-Backbone interact. energy: -0.232 local terms energy: -224.360753 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -38.867 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -652.011095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.011095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.145360 (E_RNA) where: Base-Base interactions energy: -445.821 where: short stacking energy: -228.539 Base-Backbone interact. energy: 0.351 local terms energy: -206.675494 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -64.317 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: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -562.214679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.214679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.485583 (E_RNA) where: Base-Base interactions energy: -375.752 where: short stacking energy: -186.263 Base-Backbone interact. energy: 0.717 local terms energy: -187.450258 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -608.051863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.051863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.066755 (E_RNA) where: Base-Base interactions energy: -401.728 where: short stacking energy: -186.788 Base-Backbone interact. energy: -0.587 local terms energy: -205.751276 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -56.026 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: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -434.742861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.742861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.813004 (E_RNA) where: Base-Base interactions energy: -256.365 where: short stacking energy: -139.528 Base-Backbone interact. energy: 0.755 local terms energy: -179.202230 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -38.330 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: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -414.023066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.023066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.129227 (E_RNA) where: Base-Base interactions energy: -247.592 where: short stacking energy: -142.524 Base-Backbone interact. energy: 2.640 local terms energy: -169.177056 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -36.094 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: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -369.449212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.449212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.656835 (E_RNA) where: Base-Base interactions energy: -232.661 where: short stacking energy: -117.371 Base-Backbone interact. energy: -0.594 local terms energy: -136.401635 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -17.746 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: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -343.729836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.729836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.774654 (E_RNA) where: Base-Base interactions energy: -198.948 where: short stacking energy: -105.002 Base-Backbone interact. energy: -0.696 local terms energy: -144.130443 where: bonds (distance) C4'-P energy: -36.559 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -17.081 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: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -335.672489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.672489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.755638 (E_RNA) where: Base-Base interactions energy: -202.555 where: short stacking energy: -106.066 Base-Backbone interact. energy: -0.795 local terms energy: -132.405598 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -11.513 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: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -690.693316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.693316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.701949 (E_RNA) where: Base-Base interactions energy: -468.575 where: short stacking energy: -221.528 Base-Backbone interact. energy: 0.060 local terms energy: -222.186478 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -72.114 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: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -672.111105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.111105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.259545 (E_RNA) where: Base-Base interactions energy: -459.740 where: short stacking energy: -235.283 Base-Backbone interact. energy: -0.179 local terms energy: -212.341089 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -67.468 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: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -631.681373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.681373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.578064 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -203.866 Base-Backbone interact. energy: -0.210 local terms energy: -210.225665 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -59.444 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -600.523606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.523606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.724298 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -187.620 Base-Backbone interact. energy: -1.133 local terms energy: -194.063343 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -566.658606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.658606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.713553 (E_RNA) where: Base-Base interactions energy: -365.974 where: short stacking energy: -179.627 Base-Backbone interact. energy: -0.582 local terms energy: -200.157905 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -50.312 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: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -403.674759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.674759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.016112 (E_RNA) where: Base-Base interactions energy: -247.377 where: short stacking energy: -144.813 Base-Backbone interact. energy: -0.048 local terms energy: -156.590771 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -383.635760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.635760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.742265 (E_RNA) where: Base-Base interactions energy: -234.063 where: short stacking energy: -127.987 Base-Backbone interact. energy: -0.091 local terms energy: -149.588656 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -25.582 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: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -371.596690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.596690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.800000 (E_RNA) where: Base-Base interactions energy: -215.092 where: short stacking energy: -115.891 Base-Backbone interact. energy: -0.639 local terms energy: -156.068794 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -16.578 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: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -364.233769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.233769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.464053 (E_RNA) where: Base-Base interactions energy: -218.798 where: short stacking energy: -104.739 Base-Backbone interact. energy: -0.407 local terms energy: -145.258815 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -359.252053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.252053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.322959 (E_RNA) where: Base-Base interactions energy: -206.883 where: short stacking energy: -105.415 Base-Backbone interact. energy: 1.621 local terms energy: -154.060168 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -20.964 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: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -685.782773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.782773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.790225 (E_RNA) where: Base-Base interactions energy: -461.919 where: short stacking energy: -228.118 Base-Backbone interact. energy: -0.585 local terms energy: -223.286326 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -38.427 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -67.556 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: 142 Temperature: 0.950000 Total energy: -657.369681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.369681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.369681 (E_RNA) where: Base-Base interactions energy: -457.836 where: short stacking energy: -221.829 Base-Backbone interact. energy: -0.230 local terms energy: -199.304212 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -61.054 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -622.215303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.215303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.261121 (E_RNA) where: Base-Base interactions energy: -430.504 where: short stacking energy: -195.503 Base-Backbone interact. energy: -0.967 local terms energy: -190.790022 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -46.091 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: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -616.194054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.194054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.346989 (E_RNA) where: Base-Base interactions energy: -404.440 where: short stacking energy: -190.277 Base-Backbone interact. energy: -0.171 local terms energy: -211.736032 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -56.408 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -545.148081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.148081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.225062 (E_RNA) where: Base-Base interactions energy: -350.042 where: short stacking energy: -171.143 Base-Backbone interact. energy: 0.228 local terms energy: -195.410592 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -50.097 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: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -428.586822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.586822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.586954 (E_RNA) where: Base-Base interactions energy: -250.622 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.668 local terms energy: -177.296209 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -30.872 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: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -403.422359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.422359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.654105 (E_RNA) where: Base-Base interactions energy: -246.408 where: short stacking energy: -130.607 Base-Backbone interact. energy: 1.225 local terms energy: -158.471586 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -22.575 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: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -358.629742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.629742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.034689 (E_RNA) where: Base-Base interactions energy: -204.467 where: short stacking energy: -114.648 Base-Backbone interact. energy: -0.767 local terms energy: -153.800180 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -375.825412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.825412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.068138 (E_RNA) where: Base-Base interactions energy: -233.727 where: short stacking energy: -120.104 Base-Backbone interact. energy: 0.463 local terms energy: -142.803946 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -20.866 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: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -353.010193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.010193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.524428 (E_RNA) where: Base-Base interactions energy: -210.493 where: short stacking energy: -105.305 Base-Backbone interact. energy: -0.882 local terms energy: -142.149267 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -20.862 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: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -689.227741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.227741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.258749 (E_RNA) where: Base-Base interactions energy: -466.671 where: short stacking energy: -231.249 Base-Backbone interact. energy: -0.298 local terms energy: -222.289411 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -65.426 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -668.187542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.187542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.322877 (E_RNA) where: Base-Base interactions energy: -444.080 where: short stacking energy: -212.812 Base-Backbone interact. energy: -0.275 local terms energy: -223.967848 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -61.340 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: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -637.931716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.931716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.984788 (E_RNA) where: Base-Base interactions energy: -440.486 where: short stacking energy: -184.223 Base-Backbone interact. energy: -0.869 local terms energy: -196.630107 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -617.552859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.552859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.271445 (E_RNA) where: Base-Base interactions energy: -419.838 where: short stacking energy: -182.044 Base-Backbone interact. energy: -0.271 local terms energy: -198.162552 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -53.996 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -550.993951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.993951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.360703 (E_RNA) where: Base-Base interactions energy: -365.720 where: short stacking energy: -178.171 Base-Backbone interact. energy: 0.385 local terms energy: -186.025929 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -445.967426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.967426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.463416 (E_RNA) where: Base-Base interactions energy: -285.085 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.490 local terms energy: -160.888639 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -392.447673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.447673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.488292 (E_RNA) where: Base-Base interactions energy: -236.736 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.381 local terms energy: -155.371931 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -31.040 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: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -392.846280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.846280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.078429 (E_RNA) where: Base-Base interactions energy: -225.409 where: short stacking energy: -112.320 Base-Backbone interact. energy: -0.395 local terms energy: -167.274487 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -30.989 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: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -359.338407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.338407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.199268 (E_RNA) where: Base-Base interactions energy: -214.143 where: short stacking energy: -115.253 Base-Backbone interact. energy: -0.570 local terms energy: -145.486160 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -21.205 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -340.026717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.026717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.123667 (E_RNA) where: Base-Base interactions energy: -200.677 where: short stacking energy: -102.438 Base-Backbone interact. energy: -1.454 local terms energy: -137.992173 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -19.407 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: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -691.185192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.185192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.477845 (E_RNA) where: Base-Base interactions energy: -468.896 where: short stacking energy: -221.067 Base-Backbone interact. energy: -0.213 local terms energy: -222.369383 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -65.350 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -677.334465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.334465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.443842 (E_RNA) where: Base-Base interactions energy: -452.411 where: short stacking energy: -223.112 Base-Backbone interact. energy: -0.173 local terms energy: -224.860264 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -68.285 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: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -637.770129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.770129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.910099 (E_RNA) where: Base-Base interactions energy: -436.612 where: short stacking energy: -202.858 Base-Backbone interact. energy: -0.294 local terms energy: -201.003978 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -609.665056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.665056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.869849 (E_RNA) where: Base-Base interactions energy: -410.556 where: short stacking energy: -188.649 Base-Backbone interact. energy: -0.697 local terms energy: -198.617463 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -54.120 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: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -542.637658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.637658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.371458 (E_RNA) where: Base-Base interactions energy: -354.666 where: short stacking energy: -195.454 Base-Backbone interact. energy: -0.315 local terms energy: -188.390549 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -53.360 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: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -421.849165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.849165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.002036 (E_RNA) where: Base-Base interactions energy: -258.586 where: short stacking energy: -121.107 Base-Backbone interact. energy: -1.184 local terms energy: -162.232407 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -30.751 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: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -417.844296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.844296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.240375 (E_RNA) where: Base-Base interactions energy: -257.136 where: short stacking energy: -136.706 Base-Backbone interact. energy: -0.414 local terms energy: -160.690412 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -28.219 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: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -343.648966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.648966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.006024 (E_RNA) where: Base-Base interactions energy: -209.893 where: short stacking energy: -109.412 Base-Backbone interact. energy: -0.830 local terms energy: -133.282931 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -345.471150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.471150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.515310 (E_RNA) where: Base-Base interactions energy: -199.151 where: short stacking energy: -109.948 Base-Backbone interact. energy: 0.247 local terms energy: -146.610913 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -21.195 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: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -329.498417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.498417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.824705 (E_RNA) where: Base-Base interactions energy: -192.534 where: short stacking energy: -85.658 Base-Backbone interact. energy: -0.718 local terms energy: -136.572602 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -8.270 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -683.760322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.760322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.804715 (E_RNA) where: Base-Base interactions energy: -453.287 where: short stacking energy: -222.652 Base-Backbone interact. energy: 0.092 local terms energy: -230.608907 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -46.320 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -62.525 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: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -684.574922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.574922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.669189 (E_RNA) where: Base-Base interactions energy: -457.988 where: short stacking energy: -217.418 Base-Backbone interact. energy: -0.295 local terms energy: -226.386276 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -64.684 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -630.339950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.339950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.424727 (E_RNA) where: Base-Base interactions energy: -417.934 where: short stacking energy: -204.558 Base-Backbone interact. energy: -0.686 local terms energy: -211.804672 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -55.874 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -620.347946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.347946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.532384 (E_RNA) where: Base-Base interactions energy: -424.829 where: short stacking energy: -201.657 Base-Backbone interact. energy: -0.379 local terms energy: -195.324061 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -55.866 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: 145 Temperature: 1.100000 Total energy: -553.191443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.191443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.301975 (E_RNA) where: Base-Base interactions energy: -360.334 where: short stacking energy: -182.405 Base-Backbone interact. energy: -0.087 local terms energy: -192.881195 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -430.647903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.647903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.820141 (E_RNA) where: Base-Base interactions energy: -275.330 where: short stacking energy: -118.838 Base-Backbone interact. energy: -1.244 local terms energy: -154.246404 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -18.622 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: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -403.553299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.553299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.803268 (E_RNA) where: Base-Base interactions energy: -253.503 where: short stacking energy: -135.690 Base-Backbone interact. energy: -0.106 local terms energy: -150.193716 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -397.989740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.989740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.186205 (E_RNA) where: Base-Base interactions energy: -239.296 where: short stacking energy: -134.036 Base-Backbone interact. energy: 1.126 local terms energy: -160.016348 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -369.181983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.181983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.340316 (E_RNA) where: Base-Base interactions energy: -223.496 where: short stacking energy: -112.927 Base-Backbone interact. energy: -0.659 local terms energy: -145.186096 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -24.726 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: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -350.888488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.888488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.997938 (E_RNA) where: Base-Base interactions energy: -215.783 where: short stacking energy: -116.955 Base-Backbone interact. energy: 1.513 local terms energy: -136.728018 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -40.183 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -13.248 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: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -692.818538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.818538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.834104 (E_RNA) where: Base-Base interactions energy: -461.057 where: short stacking energy: -229.427 Base-Backbone interact. energy: -0.126 local terms energy: -231.650984 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -35.061 tors. eta vs tors. theta energy: -67.017 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: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -683.206221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.206221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.413101 (E_RNA) where: Base-Base interactions energy: -465.866 where: short stacking energy: -226.690 Base-Backbone interact. energy: -0.041 local terms energy: -217.506457 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -63.889 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -606.580886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.580886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.619827 (E_RNA) where: Base-Base interactions energy: -412.796 where: short stacking energy: -194.414 Base-Backbone interact. energy: -1.364 local terms energy: -192.460098 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -614.298551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.298551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.342733 (E_RNA) where: Base-Base interactions energy: -407.879 where: short stacking energy: -190.752 Base-Backbone interact. energy: -0.489 local terms energy: -205.974404 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -38.750 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -57.194 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: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -538.500729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.500729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.780164 (E_RNA) where: Base-Base interactions energy: -345.863 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.234 local terms energy: -192.682719 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -46.336 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -434.453119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.453119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.550215 (E_RNA) where: Base-Base interactions energy: -262.481 where: short stacking energy: -144.333 Base-Backbone interact. energy: 0.109 local terms energy: -172.178428 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -34.265 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -31.907 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: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -434.641766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.641766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.878108 (E_RNA) where: Base-Base interactions energy: -270.030 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.686 local terms energy: -164.162516 where: bonds (distance) C4'-P energy: -32.065 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -394.663598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.663598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.722073 (E_RNA) where: Base-Base interactions energy: -255.804 where: short stacking energy: -129.982 Base-Backbone interact. energy: 2.108 local terms energy: -141.025939 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -343.279147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.279147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.369666 (E_RNA) where: Base-Base interactions energy: -198.441 where: short stacking energy: -90.847 Base-Backbone interact. energy: -0.741 local terms energy: -144.187612 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -15.253 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: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -356.294396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.294396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.520514 (E_RNA) where: Base-Base interactions energy: -239.449 where: short stacking energy: -109.625 Base-Backbone interact. energy: -1.083 local terms energy: -115.988277 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -15.698 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: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -693.896293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.896293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.183498 (E_RNA) where: Base-Base interactions energy: -469.110 where: short stacking energy: -224.562 Base-Backbone interact. energy: -1.273 local terms energy: -223.800872 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -65.163 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -697.812314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.812314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.086498 (E_RNA) where: Base-Base interactions energy: -462.447 where: short stacking energy: -230.047 Base-Backbone interact. energy: -0.419 local terms energy: -235.220112 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -45.253 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -67.030 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -603.009278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.009278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.173437 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -172.235 Base-Backbone interact. energy: -1.102 local terms energy: -198.195466 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -627.331082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.331082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.782304 (E_RNA) where: Base-Base interactions energy: -420.058 where: short stacking energy: -195.780 Base-Backbone interact. energy: -0.347 local terms energy: -207.377502 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -45.608 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -56.852 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: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -554.562030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.562030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.635385 (E_RNA) where: Base-Base interactions energy: -358.402 where: short stacking energy: -173.937 Base-Backbone interact. energy: -0.111 local terms energy: -196.122012 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -54.417 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -418.900162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.900162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.339092 (E_RNA) where: Base-Base interactions energy: -245.047 where: short stacking energy: -141.928 Base-Backbone interact. energy: -0.332 local terms energy: -173.959650 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -40.392 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -387.895149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.895149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.905825 (E_RNA) where: Base-Base interactions energy: -229.580 where: short stacking energy: -117.116 Base-Backbone interact. energy: -0.160 local terms energy: -158.165273 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -28.193 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: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -381.618881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.618881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.870551 (E_RNA) where: Base-Base interactions energy: -221.926 where: short stacking energy: -118.253 Base-Backbone interact. energy: -0.217 local terms energy: -159.727192 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -356.819905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.819905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.895943 (E_RNA) where: Base-Base interactions energy: -210.008 where: short stacking energy: -101.795 Base-Backbone interact. energy: -1.002 local terms energy: -145.886596 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -15.311 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -347.963195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.963195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.167113 (E_RNA) where: Base-Base interactions energy: -199.435 where: short stacking energy: -107.473 Base-Backbone interact. energy: -0.271 local terms energy: -148.461160 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -703.991707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.991707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.103528 (E_RNA) where: Base-Base interactions energy: -469.155 where: short stacking energy: -229.032 Base-Backbone interact. energy: -0.154 local terms energy: -234.793811 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -46.749 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -70.468 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -680.809642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.809642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.067723 (E_RNA) where: Base-Base interactions energy: -466.995 where: short stacking energy: -231.162 Base-Backbone interact. energy: -0.999 local terms energy: -213.073895 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -61.439 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: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -628.438929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.438929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.638842 (E_RNA) where: Base-Base interactions energy: -421.670 where: short stacking energy: -200.307 Base-Backbone interact. energy: -0.066 local terms energy: -206.903047 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -55.916 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -586.511804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.511804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.706054 (E_RNA) where: Base-Base interactions energy: -398.396 where: short stacking energy: -185.432 Base-Backbone interact. energy: -0.317 local terms energy: -187.992492 where: bonds (distance) C4'-P energy: -36.408 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -48.051 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: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -555.193095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.193095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.516635 (E_RNA) where: Base-Base interactions energy: -364.125 where: short stacking energy: -189.858 Base-Backbone interact. energy: 1.011 local terms energy: -192.402926 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -52.749 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -429.893599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.893599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.897834 (E_RNA) where: Base-Base interactions energy: -274.600 where: short stacking energy: -147.251 Base-Backbone interact. energy: -0.571 local terms energy: -154.727041 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -36.572 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: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -412.810612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.810612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.990470 (E_RNA) where: Base-Base interactions energy: -249.396 where: short stacking energy: -135.130 Base-Backbone interact. energy: 0.170 local terms energy: -163.764833 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -359.087086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.087086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.102447 (E_RNA) where: Base-Base interactions energy: -218.648 where: short stacking energy: -113.787 Base-Backbone interact. energy: -0.594 local terms energy: -139.860589 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -18.169 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: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -348.448126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.448126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.678763 (E_RNA) where: Base-Base interactions energy: -204.780 where: short stacking energy: -120.015 Base-Backbone interact. energy: -0.404 local terms energy: -143.494499 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -27.280 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: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -353.986337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.986337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.249661 (E_RNA) where: Base-Base interactions energy: -225.009 where: short stacking energy: -118.215 Base-Backbone interact. energy: -0.382 local terms energy: -128.858811 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -693.351252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.351252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.537351 (E_RNA) where: Base-Base interactions energy: -467.119 where: short stacking energy: -234.812 Base-Backbone interact. energy: -0.123 local terms energy: -226.294734 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -65.260 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: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -643.142360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.142360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.234248 (E_RNA) where: Base-Base interactions energy: -426.602 where: short stacking energy: -201.835 Base-Backbone interact. energy: -0.366 local terms energy: -216.265879 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -61.304 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -662.042983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.042983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.042983 (E_RNA) where: Base-Base interactions energy: -455.382 where: short stacking energy: -221.772 Base-Backbone interact. energy: -0.248 local terms energy: -206.412926 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -35.210 tors. eta vs tors. theta energy: -67.786 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: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -591.774465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.774465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.258510 (E_RNA) where: Base-Base interactions energy: -406.481 where: short stacking energy: -188.915 Base-Backbone interact. energy: -0.016 local terms energy: -185.761969 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -36.300 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -50.957 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: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -523.851672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.851672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.129366 (E_RNA) where: Base-Base interactions energy: -335.001 where: short stacking energy: -167.794 Base-Backbone interact. energy: 0.325 local terms energy: -189.453447 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -38.695 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -47.016 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: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -418.029943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.029943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.187698 (E_RNA) where: Base-Base interactions energy: -258.545 where: short stacking energy: -139.660 Base-Backbone interact. energy: -0.551 local terms energy: -159.091146 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -448.822715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.822715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.022272 (E_RNA) where: Base-Base interactions energy: -290.520 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.727 local terms energy: -157.774507 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -397.231546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.231546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.314670 (E_RNA) where: Base-Base interactions energy: -225.958 where: short stacking energy: -126.214 Base-Backbone interact. energy: -1.266 local terms energy: -170.090926 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -29.204 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: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -338.794078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.794078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.263917 (E_RNA) where: Base-Base interactions energy: -196.426 where: short stacking energy: -86.416 Base-Backbone interact. energy: -2.147 local terms energy: -140.690892 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -12.587 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: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -341.432395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.432395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.520642 (E_RNA) where: Base-Base interactions energy: -196.062 where: short stacking energy: -92.594 Base-Backbone interact. energy: -0.279 local terms energy: -145.179591 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -22.940 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -697.418016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.418016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.473429 (E_RNA) where: Base-Base interactions energy: -456.917 where: short stacking energy: -222.464 Base-Backbone interact. energy: -0.326 local terms energy: -240.230534 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -65.135 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -650.263967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.263967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.286914 (E_RNA) where: Base-Base interactions energy: -450.206 where: short stacking energy: -206.065 Base-Backbone interact. energy: 0.569 local terms energy: -200.649734 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -55.654 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -667.822614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.822614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.411698 (E_RNA) where: Base-Base interactions energy: -461.436 where: short stacking energy: -225.802 Base-Backbone interact. energy: -0.033 local terms energy: -206.943135 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -30.940 tors. eta vs tors. theta energy: -64.630 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: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -610.913053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.913053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.043094 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -194.346 Base-Backbone interact. energy: -0.527 local terms energy: -203.800337 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -55.558 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: 150 Temperature: 1.100000 Total energy: -531.252333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.252333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.333121 (E_RNA) where: Base-Base interactions energy: -353.633 where: short stacking energy: -176.084 Base-Backbone interact. energy: 0.392 local terms energy: -178.092147 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -50.427 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: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -427.304152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.304152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.382548 (E_RNA) where: Base-Base interactions energy: -263.484 where: short stacking energy: -129.829 Base-Backbone interact. energy: 1.784 local terms energy: -165.683075 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -471.836869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.836869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.446747 (E_RNA) where: Base-Base interactions energy: -308.417 where: short stacking energy: -141.939 Base-Backbone interact. energy: -0.421 local terms energy: -163.608494 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -387.118972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.118972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.160297 (E_RNA) where: Base-Base interactions energy: -223.436 where: short stacking energy: -115.291 Base-Backbone interact. energy: -0.378 local terms energy: -163.346336 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -24.736 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: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -380.288359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.288359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.524045 (E_RNA) where: Base-Base interactions energy: -232.253 where: short stacking energy: -118.465 Base-Backbone interact. energy: -0.797 local terms energy: -147.473687 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -341.202031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.202031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.333965 (E_RNA) where: Base-Base interactions energy: -201.426 where: short stacking energy: -101.051 Base-Backbone interact. energy: 1.895 local terms energy: -141.802383 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -17.267 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: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -685.519310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.519310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.629084 (E_RNA) where: Base-Base interactions energy: -468.956 where: short stacking energy: -235.219 Base-Backbone interact. energy: -0.319 local terms energy: -216.354157 where: bonds (distance) C4'-P energy: -38.763 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -65.806 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -689.186333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.186333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.309959 (E_RNA) where: Base-Base interactions energy: -470.433 where: short stacking energy: -223.508 Base-Backbone interact. energy: 0.447 local terms energy: -219.323425 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -69.839 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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -634.511223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.511223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.570174 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -203.259 Base-Backbone interact. energy: -0.867 local terms energy: -208.210320 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -540.775565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.775565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.194538 (E_RNA) where: Base-Base interactions energy: -348.113 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.349 local terms energy: -192.731710 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -575.231960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.231960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.252994 (E_RNA) where: Base-Base interactions energy: -403.983 where: short stacking energy: -180.188 Base-Backbone interact. energy: -0.972 local terms energy: -170.297323 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -449.241740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.241740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.667309 (E_RNA) where: Base-Base interactions energy: -290.735 where: short stacking energy: -141.038 Base-Backbone interact. energy: -1.349 local terms energy: -157.583347 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -397.334035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.334035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.627119 (E_RNA) where: Base-Base interactions energy: -237.524 where: short stacking energy: -117.518 Base-Backbone interact. energy: 0.730 local terms energy: -160.833317 where: bonds (distance) C4'-P energy: -41.784 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -21.250 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: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -400.241420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.241420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.628159 (E_RNA) where: Base-Base interactions energy: -240.978 where: short stacking energy: -134.051 Base-Backbone interact. energy: -0.568 local terms energy: -159.081622 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -355.286390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.286390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.400949 (E_RNA) where: Base-Base interactions energy: -203.291 where: short stacking energy: -95.941 Base-Backbone interact. energy: -0.921 local terms energy: -151.188584 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -342.729860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.729860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.817606 (E_RNA) where: Base-Base interactions energy: -197.831 where: short stacking energy: -103.223 Base-Backbone interact. energy: 0.440 local terms energy: -145.427166 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -20.570 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -693.859550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.859550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.933343 (E_RNA) where: Base-Base interactions energy: -457.880 where: short stacking energy: -220.572 Base-Backbone interact. energy: -0.759 local terms energy: -235.294390 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -65.147 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: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -676.147357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.147357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.206008 (E_RNA) where: Base-Base interactions energy: -455.290 where: short stacking energy: -221.452 Base-Backbone interact. energy: -0.377 local terms energy: -220.538579 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -631.339623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.339623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.414354 (E_RNA) where: Base-Base interactions energy: -425.206 where: short stacking energy: -201.901 Base-Backbone interact. energy: -2.060 local terms energy: -204.148805 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -42.168 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -55.263 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: 152 Temperature: 1.050000 Total energy: -547.544758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.544758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.544758 (E_RNA) where: Base-Base interactions energy: -357.615 where: short stacking energy: -178.735 Base-Backbone interact. energy: -0.111 local terms energy: -189.818108 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -48.689 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: 152 Temperature: 1.100000 Total energy: -578.926894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.926894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.926894 (E_RNA) where: Base-Base interactions energy: -390.823 where: short stacking energy: -171.035 Base-Backbone interact. energy: 2.275 local terms energy: -190.379500 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -40.812 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: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -443.578282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.578282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.819354 (E_RNA) where: Base-Base interactions energy: -268.482 where: short stacking energy: -120.831 Base-Backbone interact. energy: -0.710 local terms energy: -174.627628 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -385.778927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.778927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.845873 (E_RNA) where: Base-Base interactions energy: -224.998 where: short stacking energy: -118.069 Base-Backbone interact. energy: -0.814 local terms energy: -160.033793 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -27.399 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: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -383.951646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.951646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.006169 (E_RNA) where: Base-Base interactions energy: -238.946 where: short stacking energy: -111.127 Base-Backbone interact. energy: 2.834 local terms energy: -147.894487 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -366.620870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.620870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.685644 (E_RNA) where: Base-Base interactions energy: -219.621 where: short stacking energy: -108.061 Base-Backbone interact. energy: 0.130 local terms energy: -147.194966 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -21.208 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: 152 Temperature: 1.350000 Total energy: -403.647410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.647410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.706151 (E_RNA) where: Base-Base interactions energy: -244.048 where: short stacking energy: -122.924 Base-Backbone interact. energy: -0.062 local terms energy: -159.596373 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -39.234 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: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -692.463382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.463382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.669913 (E_RNA) where: Base-Base interactions energy: -462.913 where: short stacking energy: -226.958 Base-Backbone interact. energy: -0.309 local terms energy: -229.447527 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -69.816 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -679.185877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.185877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.542728 (E_RNA) where: Base-Base interactions energy: -450.927 where: short stacking energy: -220.659 Base-Backbone interact. energy: -1.233 local terms energy: -227.382765 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -70.322 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: 9 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -646.536689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.536689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.741264 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -217.982 Base-Backbone interact. energy: -0.109 local terms energy: -216.302866 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -62.572 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: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -599.558611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.558611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.597121 (E_RNA) where: Base-Base interactions energy: -411.494 where: short stacking energy: -193.150 Base-Backbone interact. energy: -0.698 local terms energy: -187.405239 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -51.265 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: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -521.204289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.204289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.297991 (E_RNA) where: Base-Base interactions energy: -335.505 where: short stacking energy: -176.707 Base-Backbone interact. energy: -0.031 local terms energy: -185.762696 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -41.096 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: 153 Temperature: 1.150000 Total energy: -432.651792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.651792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.842393 (E_RNA) where: Base-Base interactions energy: -256.444 where: short stacking energy: -132.129 Base-Backbone interact. energy: 0.193 local terms energy: -176.591063 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -427.944976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.944976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.324225 (E_RNA) where: Base-Base interactions energy: -261.562 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.265 local terms energy: -166.496967 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -37.870 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: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -396.223132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.223132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.599295 (E_RNA) where: Base-Base interactions energy: -241.743 where: short stacking energy: -131.725 Base-Backbone interact. energy: -0.222 local terms energy: -154.634408 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -29.791 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: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -344.366938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.366938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.394159 (E_RNA) where: Base-Base interactions energy: -205.152 where: short stacking energy: -110.123 Base-Backbone interact. energy: -0.884 local terms energy: -138.358402 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -11.884 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: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -432.173562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.173562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.432887 (E_RNA) where: Base-Base interactions energy: -280.355 where: short stacking energy: -148.426 Base-Backbone interact. energy: -0.329 local terms energy: -151.749032 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -32.836 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: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -694.284286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.284286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.368962 (E_RNA) where: Base-Base interactions energy: -480.922 where: short stacking energy: -235.506 Base-Backbone interact. energy: 1.333 local terms energy: -214.779737 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -67.505 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -666.413631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.413631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.439896 (E_RNA) where: Base-Base interactions energy: -444.900 where: short stacking energy: -214.813 Base-Backbone interact. energy: -0.313 local terms energy: -221.227219 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -63.346 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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -636.026425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.026425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.166879 (E_RNA) where: Base-Base interactions energy: -426.639 where: short stacking energy: -215.620 Base-Backbone interact. energy: -1.510 local terms energy: -208.018231 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -58.019 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -601.565941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.565941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.565941 (E_RNA) where: Base-Base interactions energy: -403.656 where: short stacking energy: -190.600 Base-Backbone interact. energy: -0.576 local terms energy: -197.333984 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -40.249 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -55.024 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: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -532.315038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.315038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.430530 (E_RNA) where: Base-Base interactions energy: -336.762 where: short stacking energy: -178.062 Base-Backbone interact. energy: -0.196 local terms energy: -195.471805 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -44.632 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: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -426.875147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.875147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.955085 (E_RNA) where: Base-Base interactions energy: -273.878 where: short stacking energy: -131.673 Base-Backbone interact. energy: -1.213 local terms energy: -151.864337 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -22.676 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: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -410.445552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.445552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.125135 (E_RNA) where: Base-Base interactions energy: -261.596 where: short stacking energy: -129.591 Base-Backbone interact. energy: 0.046 local terms energy: -149.575022 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -400.744900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.744900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.949289 (E_RNA) where: Base-Base interactions energy: -249.950 where: short stacking energy: -115.071 Base-Backbone interact. energy: 0.570 local terms energy: -151.570078 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -34.495 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -392.093131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.093131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.176388 (E_RNA) where: Base-Base interactions energy: -240.760 where: short stacking energy: -116.292 Base-Backbone interact. energy: -0.211 local terms energy: -151.205522 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -34.334 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: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -345.511376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.511376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.702524 (E_RNA) where: Base-Base interactions energy: -198.163 where: short stacking energy: -99.927 Base-Backbone interact. energy: 1.785 local terms energy: -149.324572 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -680.776495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.776495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.812140 (E_RNA) where: Base-Base interactions energy: -451.974 where: short stacking energy: -228.187 Base-Backbone interact. energy: -0.529 local terms energy: -228.308396 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -31.200 tors. eta vs tors. theta energy: -59.509 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: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -679.782625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.782625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.874702 (E_RNA) where: Base-Base interactions energy: -459.541 where: short stacking energy: -222.987 Base-Backbone interact. energy: -0.201 local terms energy: -220.132940 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -65.167 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -614.151565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.151565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.212175 (E_RNA) where: Base-Base interactions energy: -417.510 where: short stacking energy: -193.530 Base-Backbone interact. energy: 4.020 local terms energy: -200.722116 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -38.074 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -55.134 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -583.551661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.551661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.888630 (E_RNA) where: Base-Base interactions energy: -388.710 where: short stacking energy: -180.913 Base-Backbone interact. energy: -2.256 local terms energy: -192.922769 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -527.192631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.192631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.634980 (E_RNA) where: Base-Base interactions energy: -334.518 where: short stacking energy: -175.895 Base-Backbone interact. energy: 0.812 local terms energy: -193.929466 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -41.912 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -47.511 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: 155 Temperature: 1.150000 Total energy: -449.713200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.713200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.857165 (E_RNA) where: Base-Base interactions energy: -291.024 where: short stacking energy: -146.152 Base-Backbone interact. energy: -0.590 local terms energy: -158.244026 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -36.214 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: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -398.485816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.485816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.529905 (E_RNA) where: Base-Base interactions energy: -235.670 where: short stacking energy: -118.978 Base-Backbone interact. energy: -0.318 local terms energy: -162.541130 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -18.671 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -414.938739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.938739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.158441 (E_RNA) where: Base-Base interactions energy: -261.403 where: short stacking energy: -129.277 Base-Backbone interact. energy: -0.711 local terms energy: -153.044331 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -364.615260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.615260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.811458 (E_RNA) where: Base-Base interactions energy: -208.900 where: short stacking energy: -112.203 Base-Backbone interact. energy: 0.399 local terms energy: -156.310834 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -18.259 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: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -361.041722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.041722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.456875 (E_RNA) where: Base-Base interactions energy: -230.483 where: short stacking energy: -113.023 Base-Backbone interact. energy: -0.825 local terms energy: -130.149202 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -20.084 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: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -697.003401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.003401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.169470 (E_RNA) where: Base-Base interactions energy: -479.494 where: short stacking energy: -220.685 Base-Backbone interact. energy: -0.097 local terms energy: -217.578190 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -62.517 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -682.483988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.483988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.528334 (E_RNA) where: Base-Base interactions energy: -467.329 where: short stacking energy: -228.117 Base-Backbone interact. energy: -0.395 local terms energy: -214.804529 where: bonds (distance) C4'-P energy: -38.807 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -62.523 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: 9 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -623.035356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.035356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.212116 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -199.212 Base-Backbone interact. energy: 0.954 local terms energy: -207.942265 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -56.082 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -581.723328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.723328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.743462 (E_RNA) where: Base-Base interactions energy: -388.434 where: short stacking energy: -178.058 Base-Backbone interact. energy: -1.195 local terms energy: -192.114264 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -45.529 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.225 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: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -527.979984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.979984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.990854 (E_RNA) where: Base-Base interactions energy: -347.143 where: short stacking energy: -177.279 Base-Backbone interact. energy: -0.473 local terms energy: -180.375313 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -44.524 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: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -427.888266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.888266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.445449 (E_RNA) where: Base-Base interactions energy: -250.689 where: short stacking energy: -130.703 Base-Backbone interact. energy: 0.064 local terms energy: -177.821217 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -33.955 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: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -374.857285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.857285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.893433 (E_RNA) where: Base-Base interactions energy: -234.437 where: short stacking energy: -144.507 Base-Backbone interact. energy: -0.263 local terms energy: -140.193527 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -25.713 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -389.526206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.526206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.780280 (E_RNA) where: Base-Base interactions energy: -239.831 where: short stacking energy: -126.849 Base-Backbone interact. energy: -0.341 local terms energy: -149.608032 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -22.162 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: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -393.814471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.814471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.149645 (E_RNA) where: Base-Base interactions energy: -256.125 where: short stacking energy: -105.535 Base-Backbone interact. energy: -0.405 local terms energy: -137.619775 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -23.785 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: 156 Temperature: 1.350000 Total energy: -327.829434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.829434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.739457 (E_RNA) where: Base-Base interactions energy: -204.059 where: short stacking energy: -115.124 Base-Backbone interact. energy: 1.499 local terms energy: -126.179899 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -22.465 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: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -692.248741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.248741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.309242 (E_RNA) where: Base-Base interactions energy: -474.187 where: short stacking energy: -222.826 Base-Backbone interact. energy: -0.080 local terms energy: -218.041593 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -64.984 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: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -695.198278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.198278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.236288 (E_RNA) where: Base-Base interactions energy: -462.614 where: short stacking energy: -219.282 Base-Backbone interact. energy: -0.212 local terms energy: -232.410356 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -64.591 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -602.955398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.955398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.031587 (E_RNA) where: Base-Base interactions energy: -404.937 where: short stacking energy: -189.144 Base-Backbone interact. energy: 0.891 local terms energy: -198.986431 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -51.531 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: 157 Temperature: 1.050000 Total energy: -607.585999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.585999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.602225 (E_RNA) where: Base-Base interactions energy: -406.504 where: short stacking energy: -195.321 Base-Backbone interact. energy: -0.356 local terms energy: -200.741743 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -530.148353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.148353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.232077 (E_RNA) where: Base-Base interactions energy: -347.294 where: short stacking energy: -175.347 Base-Backbone interact. energy: 0.047 local terms energy: -182.984999 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -412.603098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.603098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.933502 (E_RNA) where: Base-Base interactions energy: -245.613 where: short stacking energy: -139.848 Base-Backbone interact. energy: -0.418 local terms energy: -166.902281 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -382.876881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.876881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.947326 (E_RNA) where: Base-Base interactions energy: -232.882 where: short stacking energy: -137.167 Base-Backbone interact. energy: -0.047 local terms energy: -150.017942 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -396.339801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.339801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.462271 (E_RNA) where: Base-Base interactions energy: -251.216 where: short stacking energy: -133.323 Base-Backbone interact. energy: -0.474 local terms energy: -144.772232 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -27.493 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: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -349.906649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.906649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.003362 (E_RNA) where: Base-Base interactions energy: -203.500 where: short stacking energy: -99.906 Base-Backbone interact. energy: 0.635 local terms energy: -147.138108 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -24.265 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: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -362.937382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.937382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.980401 (E_RNA) where: Base-Base interactions energy: -211.179 where: short stacking energy: -104.333 Base-Backbone interact. energy: -0.817 local terms energy: -150.984665 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -691.085028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.085028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.266093 (E_RNA) where: Base-Base interactions energy: -462.995 where: short stacking energy: -230.925 Base-Backbone interact. energy: -0.203 local terms energy: -228.067804 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -40.057 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -66.677 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -680.990271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.990271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.238570 (E_RNA) where: Base-Base interactions energy: -468.797 where: short stacking energy: -231.099 Base-Backbone interact. energy: -0.207 local terms energy: -212.234849 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -63.827 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: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -618.869340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.869340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.069881 (E_RNA) where: Base-Base interactions energy: -411.113 where: short stacking energy: -207.263 Base-Backbone interact. energy: 1.534 local terms energy: -209.490447 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -52.933 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: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -589.336425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.449234 (E_RNA) where: Base-Base interactions energy: -396.491 where: short stacking energy: -178.776 Base-Backbone interact. energy: -0.468 local terms energy: -192.490640 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -33.901 tors. eta vs tors. theta energy: -45.917 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: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -512.755933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.755933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.764850 (E_RNA) where: Base-Base interactions energy: -334.770 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.100 local terms energy: -177.895103 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -41.109 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: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -408.353035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.353035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.596138 (E_RNA) where: Base-Base interactions energy: -252.300 where: short stacking energy: -140.437 Base-Backbone interact. energy: 1.819 local terms energy: -158.114850 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -29.113 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: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -370.739299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.739299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.895242 (E_RNA) where: Base-Base interactions energy: -218.013 where: short stacking energy: -125.622 Base-Backbone interact. energy: -1.009 local terms energy: -151.872709 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -27.464 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: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -364.318180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.318180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.425228 (E_RNA) where: Base-Base interactions energy: -212.749 where: short stacking energy: -105.214 Base-Backbone interact. energy: 1.322 local terms energy: -152.997882 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -38.409 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -17.720 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: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -354.924320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.924320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.985129 (E_RNA) where: Base-Base interactions energy: -200.665 where: short stacking energy: -110.989 Base-Backbone interact. energy: -0.211 local terms energy: -154.108909 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -22.169 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: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -344.875163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.875163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.042966 (E_RNA) where: Base-Base interactions energy: -209.761 where: short stacking energy: -115.986 Base-Backbone interact. energy: -0.501 local terms energy: -134.781692 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -26.954 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -688.497835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.497835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.576454 (E_RNA) where: Base-Base interactions energy: -470.863 where: short stacking energy: -233.205 Base-Backbone interact. energy: -0.119 local terms energy: -217.594187 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -65.154 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: 159 Temperature: 0.950000 Total energy: -667.036079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.036079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.329549 (E_RNA) where: Base-Base interactions energy: -457.201 where: short stacking energy: -220.491 Base-Backbone interact. energy: -0.361 local terms energy: -209.768166 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -59.757 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -606.679983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.679983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.163698 (E_RNA) where: Base-Base interactions energy: -411.172 where: short stacking energy: -195.206 Base-Backbone interact. energy: -0.340 local terms energy: -195.651040 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -50.224 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: 159 Temperature: 1.050000 Total energy: -602.308676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.308676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.669089 (E_RNA) where: Base-Base interactions energy: -404.963 where: short stacking energy: -187.637 Base-Backbone interact. energy: -0.771 local terms energy: -196.935581 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -50.880 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: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -490.746631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.746631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.199755 (E_RNA) where: Base-Base interactions energy: -307.206 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.195 local terms energy: -183.798801 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -34.107 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -419.871533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.871533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.012467 (E_RNA) where: Base-Base interactions energy: -254.377 where: short stacking energy: -130.388 Base-Backbone interact. energy: 0.412 local terms energy: -166.047138 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -24.762 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -420.226707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.226707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.450266 (E_RNA) where: Base-Base interactions energy: -269.979 where: short stacking energy: -141.675 Base-Backbone interact. energy: -0.569 local terms energy: -149.901643 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -27.469 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: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -407.209666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.209666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.246801 (E_RNA) where: Base-Base interactions energy: -248.072 where: short stacking energy: -114.564 Base-Backbone interact. energy: 1.704 local terms energy: -160.879026 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -25.710 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: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -359.020344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.020344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.603204 (E_RNA) where: Base-Base interactions energy: -216.290 where: short stacking energy: -97.578 Base-Backbone interact. energy: -1.148 local terms energy: -142.165059 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -19.100 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: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -346.591172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.591172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.659735 (E_RNA) where: Base-Base interactions energy: -210.293 where: short stacking energy: -117.101 Base-Backbone interact. energy: -0.769 local terms energy: -135.598196 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -19.708 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -703.970452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.970452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.293327 (E_RNA) where: Base-Base interactions energy: -478.607 where: short stacking energy: -235.820 Base-Backbone interact. energy: -0.490 local terms energy: -225.196902 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -69.863 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -688.405752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.405752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.653853 (E_RNA) where: Base-Base interactions energy: -466.909 where: short stacking energy: -231.763 Base-Backbone interact. energy: -0.285 local terms energy: -221.460040 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -65.972 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: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -612.414671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.414671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.439371 (E_RNA) where: Base-Base interactions energy: -410.138 where: short stacking energy: -178.471 Base-Backbone interact. energy: -0.316 local terms energy: -201.986214 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -33.280 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -576.963939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.963939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.963939 (E_RNA) where: Base-Base interactions energy: -383.451 where: short stacking energy: -177.831 Base-Backbone interact. energy: -0.410 local terms energy: -193.103107 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -44.851 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -459.590519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.590519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.700947 (E_RNA) where: Base-Base interactions energy: -297.472 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.412 local terms energy: -161.816255 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -499.999164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.999164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.049511 (E_RNA) where: Base-Base interactions energy: -319.170 where: short stacking energy: -146.313 Base-Backbone interact. energy: -0.266 local terms energy: -180.613841 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -41.426 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: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -407.152430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.152430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.152430 (E_RNA) where: Base-Base interactions energy: -250.439 where: short stacking energy: -133.336 Base-Backbone interact. energy: -0.724 local terms energy: -155.989001 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -32.707 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: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -412.350559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.350559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.394518 (E_RNA) where: Base-Base interactions energy: -253.881 where: short stacking energy: -116.584 Base-Backbone interact. energy: 0.332 local terms energy: -158.845992 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -383.913183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.913183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.018762 (E_RNA) where: Base-Base interactions energy: -233.980 where: short stacking energy: -116.671 Base-Backbone interact. energy: -0.508 local terms energy: -150.531376 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -35.216 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -353.870307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.870307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.217833 (E_RNA) where: Base-Base interactions energy: -224.325 where: short stacking energy: -104.884 Base-Backbone interact. energy: -0.541 local terms energy: -129.351631 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -13.122 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -686.571300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.571300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.584065 (E_RNA) where: Base-Base interactions energy: -464.000 where: short stacking energy: -225.517 Base-Backbone interact. energy: 0.835 local terms energy: -223.418608 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -66.512 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -683.103539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.103539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.307940 (E_RNA) where: Base-Base interactions energy: -450.458 where: short stacking energy: -217.052 Base-Backbone interact. energy: -0.361 local terms energy: -232.488181 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -37.168 tors. eta vs tors. theta energy: -66.201 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: 161 Temperature: 1.000000 Total energy: -589.270515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.270515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.563217 (E_RNA) where: Base-Base interactions energy: -401.818 where: short stacking energy: -197.147 Base-Backbone interact. energy: -0.698 local terms energy: -187.047194 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -52.044 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -590.471297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.471297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.938488 (E_RNA) where: Base-Base interactions energy: -405.207 where: short stacking energy: -182.329 Base-Backbone interact. energy: 0.251 local terms energy: -185.981803 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -47.416 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: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -494.233327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.233327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.414754 (E_RNA) where: Base-Base interactions energy: -309.716 where: short stacking energy: -157.837 Base-Backbone interact. energy: 0.204 local terms energy: -184.902957 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -512.848867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.848867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.375468 (E_RNA) where: Base-Base interactions energy: -329.585 where: short stacking energy: -152.613 Base-Backbone interact. energy: -0.900 local terms energy: -182.890307 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -45.086 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: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -424.250802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.250802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.491660 (E_RNA) where: Base-Base interactions energy: -273.871 where: short stacking energy: -140.907 Base-Backbone interact. energy: -0.097 local terms energy: -150.523484 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -412.908289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.908289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.021080 (E_RNA) where: Base-Base interactions energy: -252.273 where: short stacking energy: -127.358 Base-Backbone interact. energy: -0.268 local terms energy: -160.480387 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -35.153 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -375.969596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.969596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.478041 (E_RNA) where: Base-Base interactions energy: -225.440 where: short stacking energy: -106.984 Base-Backbone interact. energy: -0.246 local terms energy: -150.792070 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -344.806329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.806329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.140457 (E_RNA) where: Base-Base interactions energy: -211.000 where: short stacking energy: -97.893 Base-Backbone interact. energy: -1.618 local terms energy: -132.522882 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -11.089 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: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -692.563419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.563419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.602192 (E_RNA) where: Base-Base interactions energy: -461.998 where: short stacking energy: -229.538 Base-Backbone interact. energy: -0.753 local terms energy: -229.851052 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -35.437 tors. eta vs tors. theta energy: -72.282 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: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -680.658556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.658556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.803348 (E_RNA) where: Base-Base interactions energy: -458.541 where: short stacking energy: -221.962 Base-Backbone interact. energy: -0.148 local terms energy: -222.115079 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -62.961 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -621.660146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.660146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.937627 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -188.887 Base-Backbone interact. energy: -1.226 local terms energy: -198.622962 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -590.794708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.794708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.794708 (E_RNA) where: Base-Base interactions energy: -395.440 where: short stacking energy: -194.070 Base-Backbone interact. energy: 0.814 local terms energy: -196.168060 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.611 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: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -515.057400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.057400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.359800 (E_RNA) where: Base-Base interactions energy: -343.115 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.554 local terms energy: -171.690945 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -473.622133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.622133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.730860 (E_RNA) where: Base-Base interactions energy: -300.584 where: short stacking energy: -144.746 Base-Backbone interact. energy: -0.386 local terms energy: -172.760501 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -399.975089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.975089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.990818 (E_RNA) where: Base-Base interactions energy: -243.696 where: short stacking energy: -149.976 Base-Backbone interact. energy: -0.602 local terms energy: -155.692672 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -390.128330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.128330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.743567 (E_RNA) where: Base-Base interactions energy: -233.260 where: short stacking energy: -120.008 Base-Backbone interact. energy: -0.718 local terms energy: -156.765892 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -30.697 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: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -388.145680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.145680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.494571 (E_RNA) where: Base-Base interactions energy: -248.566 where: short stacking energy: -117.872 Base-Backbone interact. energy: -0.438 local terms energy: -139.489870 where: bonds (distance) C4'-P energy: -31.622 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -23.401 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: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -345.735834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.735834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.802859 (E_RNA) where: Base-Base interactions energy: -205.601 where: short stacking energy: -110.041 Base-Backbone interact. energy: 0.735 local terms energy: -140.936962 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -697.837849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.837849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.163451 (E_RNA) where: Base-Base interactions energy: -468.841 where: short stacking energy: -228.578 Base-Backbone interact. energy: -0.667 local terms energy: -228.656051 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -70.586 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -666.102315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.102315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.628702 (E_RNA) where: Base-Base interactions energy: -450.641 where: short stacking energy: -217.634 Base-Backbone interact. energy: -0.129 local terms energy: -215.858258 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -70.300 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: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -598.900918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.900918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.017467 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -193.608 Base-Backbone interact. energy: -0.910 local terms energy: -178.994395 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -44.707 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: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -593.029896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.029896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.388747 (E_RNA) where: Base-Base interactions energy: -401.221 where: short stacking energy: -194.440 Base-Backbone interact. energy: -1.177 local terms energy: -190.990261 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -35.021 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -535.177309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.177309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.533431 (E_RNA) where: Base-Base interactions energy: -345.129 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.640 local terms energy: -189.763666 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -48.276 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: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -466.508913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.508913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.738349 (E_RNA) where: Base-Base interactions energy: -290.600 where: short stacking energy: -150.929 Base-Backbone interact. energy: 0.190 local terms energy: -176.329211 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -36.715 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -39.933 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: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -394.360830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.360830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.369983 (E_RNA) where: Base-Base interactions energy: -233.419 where: short stacking energy: -134.921 Base-Backbone interact. energy: -0.289 local terms energy: -160.661733 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -26.754 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: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -371.630096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.630096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.867386 (E_RNA) where: Base-Base interactions energy: -209.526 where: short stacking energy: -110.011 Base-Backbone interact. energy: -0.438 local terms energy: -161.902562 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -26.466 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: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -374.217671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.217671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.586174 (E_RNA) where: Base-Base interactions energy: -235.209 where: short stacking energy: -119.704 Base-Backbone interact. energy: -0.019 local terms energy: -139.357774 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -338.614119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.614119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.694137 (E_RNA) where: Base-Base interactions energy: -197.125 where: short stacking energy: -92.490 Base-Backbone interact. energy: 4.856 local terms energy: -146.425546 where: bonds (distance) C4'-P energy: -32.815 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -16.943 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: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -704.460857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.460857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.688632 (E_RNA) where: Base-Base interactions energy: -473.530 where: short stacking energy: -230.831 Base-Backbone interact. energy: -0.303 local terms energy: -230.855594 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -44.141 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -63.209 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -682.812620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.812620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.940714 (E_RNA) where: Base-Base interactions energy: -470.931 where: short stacking energy: -218.846 Base-Backbone interact. energy: -0.295 local terms energy: -211.714155 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -62.346 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -630.808298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.808298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.854471 (E_RNA) where: Base-Base interactions energy: -416.118 where: short stacking energy: -192.696 Base-Backbone interact. energy: 0.714 local terms energy: -215.450788 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -56.049 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -606.670842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.670842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.744161 (E_RNA) where: Base-Base interactions energy: -399.591 where: short stacking energy: -178.557 Base-Backbone interact. energy: -0.803 local terms energy: -206.350256 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -526.892331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.892331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.032017 (E_RNA) where: Base-Base interactions energy: -346.265 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.422 local terms energy: -180.344856 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -44.331 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -490.816311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.816311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.832992 (E_RNA) where: Base-Base interactions energy: -309.258 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.315 local terms energy: -181.259202 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -38.861 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: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -411.862774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.862774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.994536 (E_RNA) where: Base-Base interactions energy: -248.040 where: short stacking energy: -135.168 Base-Backbone interact. energy: -1.019 local terms energy: -162.935874 where: bonds (distance) C4'-P energy: -35.675 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -347.245758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.245758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.672683 (E_RNA) where: Base-Base interactions energy: -201.552 where: short stacking energy: -103.155 Base-Backbone interact. energy: -0.516 local terms energy: -145.604323 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -13.948 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: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -411.779820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.779820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.118501 (E_RNA) where: Base-Base interactions energy: -262.808 where: short stacking energy: -115.998 Base-Backbone interact. energy: 0.694 local terms energy: -150.004298 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -18.470 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: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -328.415949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.415949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.843006 (E_RNA) where: Base-Base interactions energy: -192.956 where: short stacking energy: -102.779 Base-Backbone interact. energy: 6.956 local terms energy: -142.843854 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -16.455 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: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -692.550830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.550830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.660506 (E_RNA) where: Base-Base interactions energy: -462.929 where: short stacking energy: -229.404 Base-Backbone interact. energy: -0.246 local terms energy: -229.485219 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -66.589 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -694.710516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.710516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.898170 (E_RNA) where: Base-Base interactions energy: -471.154 where: short stacking energy: -227.102 Base-Backbone interact. energy: -0.255 local terms energy: -223.489150 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -66.692 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: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -604.520102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.520102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.714803 (E_RNA) where: Base-Base interactions energy: -403.590 where: short stacking energy: -191.754 Base-Backbone interact. energy: -0.773 local terms energy: -200.351940 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -43.523 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: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -604.154622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.154622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.203854 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -187.634 Base-Backbone interact. energy: -0.784 local terms energy: -183.167744 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -541.314668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.314668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.397668 (E_RNA) where: Base-Base interactions energy: -356.025 where: short stacking energy: -178.820 Base-Backbone interact. energy: 0.695 local terms energy: -186.068304 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -45.602 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: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -494.987991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.987991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.082859 (E_RNA) where: Base-Base interactions energy: -327.155 where: short stacking energy: -135.233 Base-Backbone interact. energy: -0.515 local terms energy: -167.412271 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -36.527 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: 165 Temperature: 1.200000 Total energy: -400.071981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.071981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.071981 (E_RNA) where: Base-Base interactions energy: -251.104 where: short stacking energy: -129.738 Base-Backbone interact. energy: 0.372 local terms energy: -149.339841 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -23.937 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: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -381.150446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.150446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.473257 (E_RNA) where: Base-Base interactions energy: -232.284 where: short stacking energy: -129.747 Base-Backbone interact. energy: -1.206 local terms energy: -147.983592 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -29.706 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: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -397.800351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.800351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.006209 (E_RNA) where: Base-Base interactions energy: -249.159 where: short stacking energy: -112.645 Base-Backbone interact. energy: 0.566 local terms energy: -149.413815 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -21.353 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: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -351.787223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.787223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.109802 (E_RNA) where: Base-Base interactions energy: -224.714 where: short stacking energy: -108.708 Base-Backbone interact. energy: -0.679 local terms energy: -126.716201 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -38.000 flat angles P-C4'-P energy: -8.249 tors. eta vs tors. theta energy: -22.809 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: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -695.741248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.741248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.815914 (E_RNA) where: Base-Base interactions energy: -470.251 where: short stacking energy: -233.423 Base-Backbone interact. energy: -0.789 local terms energy: -224.776550 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -47.730 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -67.854 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: 166 Temperature: 0.950000 Total energy: -691.505060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.505060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.546082 (E_RNA) where: Base-Base interactions energy: -456.797 where: short stacking energy: -214.372 Base-Backbone interact. energy: -0.324 local terms energy: -234.425584 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -48.178 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -65.920 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: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -619.682455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.682455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.979180 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -194.221 Base-Backbone interact. energy: 0.777 local terms energy: -201.351967 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -601.906894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.906894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.046580 (E_RNA) where: Base-Base interactions energy: -403.797 where: short stacking energy: -179.726 Base-Backbone interact. energy: -0.537 local terms energy: -197.711658 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -53.471 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: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -540.979965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.979965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.025603 (E_RNA) where: Base-Base interactions energy: -355.809 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.281 local terms energy: -184.935461 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -462.978616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.978616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.020839 (E_RNA) where: Base-Base interactions energy: -280.195 where: short stacking energy: -141.304 Base-Backbone interact. energy: 0.617 local terms energy: -183.443218 where: bonds (distance) C4'-P energy: -39.790 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -385.272548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.272548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.321076 (E_RNA) where: Base-Base interactions energy: -229.731 where: short stacking energy: -132.289 Base-Backbone interact. energy: 0.551 local terms energy: -156.140876 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -380.772468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.772468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.970612 (E_RNA) where: Base-Base interactions energy: -218.768 where: short stacking energy: -106.196 Base-Backbone interact. energy: 1.391 local terms energy: -163.593436 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -25.262 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: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -361.979977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.979977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.990191 (E_RNA) where: Base-Base interactions energy: -235.011 where: short stacking energy: -112.728 Base-Backbone interact. energy: 0.177 local terms energy: -127.155706 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -36.228 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -19.192 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: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -331.401512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.401512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.401512 (E_RNA) where: Base-Base interactions energy: -198.929 where: short stacking energy: -102.068 Base-Backbone interact. energy: -0.501 local terms energy: -131.971712 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -12.536 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: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -699.306887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.306887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.605787 (E_RNA) where: Base-Base interactions energy: -471.775 where: short stacking energy: -229.125 Base-Backbone interact. energy: -0.200 local terms energy: -227.630464 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -64.384 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: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -658.557615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.557615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.740878 (E_RNA) where: Base-Base interactions energy: -452.457 where: short stacking energy: -212.556 Base-Backbone interact. energy: 0.841 local terms energy: -207.124450 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -38.885 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -60.893 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: 167 Temperature: 1.000000 Total energy: -621.247699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.247699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.484089 (E_RNA) where: Base-Base interactions energy: -410.793 where: short stacking energy: -190.990 Base-Backbone interact. energy: 1.454 local terms energy: -212.144883 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -55.790 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: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -557.571132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.571132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.747742 (E_RNA) where: Base-Base interactions energy: -383.546 where: short stacking energy: -167.929 Base-Backbone interact. energy: 0.110 local terms energy: -174.311499 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -40.926 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: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -509.058122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.058122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.071974 (E_RNA) where: Base-Base interactions energy: -342.150 where: short stacking energy: -166.144 Base-Backbone interact. energy: 0.943 local terms energy: -167.865043 where: bonds (distance) C4'-P energy: -35.839 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -436.488234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.488234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.627140 (E_RNA) where: Base-Base interactions energy: -272.960 where: short stacking energy: -145.544 Base-Backbone interact. energy: -0.492 local terms energy: -163.175388 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -32.504 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: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -420.596614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.596614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.671563 (E_RNA) where: Base-Base interactions energy: -262.173 where: short stacking energy: -139.715 Base-Backbone interact. energy: -0.201 local terms energy: -158.297684 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -36.435 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: 167 Temperature: 1.250000 Total energy: -377.210828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.210828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.348006 (E_RNA) where: Base-Base interactions energy: -238.952 where: short stacking energy: -119.722 Base-Backbone interact. energy: 0.199 local terms energy: -138.594992 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -20.121 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: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -343.242937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.242937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.611077 (E_RNA) where: Base-Base interactions energy: -205.447 where: short stacking energy: -101.343 Base-Backbone interact. energy: 2.015 local terms energy: -140.179260 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -21.194 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: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -351.006856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.006856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.193437 (E_RNA) where: Base-Base interactions energy: -214.596 where: short stacking energy: -121.231 Base-Backbone interact. energy: -0.765 local terms energy: -135.832149 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -18.656 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: 168 Temperature: 0.900000 Total energy: -688.195311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.195311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.604934 (E_RNA) where: Base-Base interactions energy: -459.933 where: short stacking energy: -226.195 Base-Backbone interact. energy: -0.846 local terms energy: -227.825472 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -65.925 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: 168 Temperature: 0.950000 Total energy: -677.614978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.614978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.632658 (E_RNA) where: Base-Base interactions energy: -453.228 where: short stacking energy: -220.943 Base-Backbone interact. energy: 0.147 local terms energy: -224.551990 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -66.042 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: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -616.781029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.781029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.283675 (E_RNA) where: Base-Base interactions energy: -422.355 where: short stacking energy: -196.132 Base-Backbone interact. energy: 2.659 local terms energy: -197.587108 where: bonds (distance) C4'-P energy: -40.800 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -49.471 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: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -589.065739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.065739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.402628 (E_RNA) where: Base-Base interactions energy: -392.259 where: short stacking energy: -178.848 Base-Backbone interact. energy: -0.674 local terms energy: -196.470228 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -542.211908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.211908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.253076 (E_RNA) where: Base-Base interactions energy: -359.187 where: short stacking energy: -184.756 Base-Backbone interact. energy: -0.312 local terms energy: -182.753904 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -43.983 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: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -447.771600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.771600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.023792 (E_RNA) where: Base-Base interactions energy: -275.370 where: short stacking energy: -131.469 Base-Backbone interact. energy: -0.624 local terms energy: -172.030095 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -395.138735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.138735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.272134 (E_RNA) where: Base-Base interactions energy: -233.259 where: short stacking energy: -128.060 Base-Backbone interact. energy: -0.479 local terms energy: -161.533963 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -31.733 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: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -409.960953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.960953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.051152 (E_RNA) where: Base-Base interactions energy: -250.156 where: short stacking energy: -141.613 Base-Backbone interact. energy: 0.072 local terms energy: -159.966299 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -353.909973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.909973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.330204 (E_RNA) where: Base-Base interactions energy: -210.566 where: short stacking energy: -111.264 Base-Backbone interact. energy: -1.049 local terms energy: -142.715965 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -334.517442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.517442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.604211 (E_RNA) where: Base-Base interactions energy: -193.385 where: short stacking energy: -103.639 Base-Backbone interact. energy: -1.002 local terms energy: -140.216405 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -12.201 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -692.081913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.081913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.228728 (E_RNA) where: Base-Base interactions energy: -480.233 where: short stacking energy: -229.220 Base-Backbone interact. energy: -0.151 local terms energy: -211.845104 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -46.686 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -65.227 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: 169 Temperature: 0.950000 Total energy: -676.439791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.439791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.645097 (E_RNA) where: Base-Base interactions energy: -460.443 where: short stacking energy: -225.530 Base-Backbone interact. energy: 1.682 local terms energy: -217.884135 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -65.183 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: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -615.225811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.225811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.465656 (E_RNA) where: Base-Base interactions energy: -428.798 where: short stacking energy: -193.068 Base-Backbone interact. energy: 0.335 local terms energy: -187.002906 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -52.393 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: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -599.932897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.932897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.388690 (E_RNA) where: Base-Base interactions energy: -393.723 where: short stacking energy: -183.221 Base-Backbone interact. energy: -0.584 local terms energy: -206.081063 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -515.513175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.513175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.609608 (E_RNA) where: Base-Base interactions energy: -327.589 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.087 local terms energy: -187.933754 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -446.027028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.027028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.086773 (E_RNA) where: Base-Base interactions energy: -261.945 where: short stacking energy: -137.329 Base-Backbone interact. energy: 0.258 local terms energy: -184.399771 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -31.673 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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -412.587827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.587827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.695635 (E_RNA) where: Base-Base interactions energy: -263.213 where: short stacking energy: -140.579 Base-Backbone interact. energy: -0.608 local terms energy: -148.875380 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -385.490382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.490382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.572452 (E_RNA) where: Base-Base interactions energy: -245.359 where: short stacking energy: -112.002 Base-Backbone interact. energy: 0.733 local terms energy: -140.946141 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -20.822 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: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -357.404738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.404738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.554611 (E_RNA) where: Base-Base interactions energy: -222.754 where: short stacking energy: -105.665 Base-Backbone interact. energy: 1.686 local terms energy: -136.485680 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -38.356 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -15.869 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: 169 Temperature: 1.350000 Total energy: -327.625032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.625032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.017215 (E_RNA) where: Base-Base interactions energy: -201.728 where: short stacking energy: -104.990 Base-Backbone interact. energy: 3.579 local terms energy: -129.868270 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -15.300 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: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -696.653690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.653690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.868046 (E_RNA) where: Base-Base interactions energy: -463.126 where: short stacking energy: -225.609 Base-Backbone interact. energy: -0.147 local terms energy: -233.595257 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -67.913 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -672.597244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.597244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.680913 (E_RNA) where: Base-Base interactions energy: -449.432 where: short stacking energy: -224.408 Base-Backbone interact. energy: 1.788 local terms energy: -225.036977 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -65.856 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -620.834759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.834759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.896647 (E_RNA) where: Base-Base interactions energy: -425.130 where: short stacking energy: -181.651 Base-Backbone interact. energy: -0.410 local terms energy: -195.356590 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -571.975458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.975458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.376766 (E_RNA) where: Base-Base interactions energy: -384.516 where: short stacking energy: -180.080 Base-Backbone interact. energy: -0.682 local terms energy: -187.179386 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -51.827 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: 170 Temperature: 1.100000 Total energy: -484.987710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.987710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.033399 (E_RNA) where: Base-Base interactions energy: -314.562 where: short stacking energy: -143.067 Base-Backbone interact. energy: -0.543 local terms energy: -169.928567 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -452.971690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.971690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.250487 (E_RNA) where: Base-Base interactions energy: -292.575 where: short stacking energy: -142.551 Base-Backbone interact. energy: -0.523 local terms energy: -160.151907 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -40.027 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: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -422.820452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.820452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.035274 (E_RNA) where: Base-Base interactions energy: -246.241 where: short stacking energy: -127.634 Base-Backbone interact. energy: -0.583 local terms energy: -176.211389 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -371.082094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.082094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.300188 (E_RNA) where: Base-Base interactions energy: -222.344 where: short stacking energy: -109.378 Base-Backbone interact. energy: 0.112 local terms energy: -149.068567 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -351.707748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.707748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.574191 (E_RNA) where: Base-Base interactions energy: -204.248 where: short stacking energy: -89.509 Base-Backbone interact. energy: -0.280 local terms energy: -148.046308 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -15.488 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -337.491858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.491858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.503003 (E_RNA) where: Base-Base interactions energy: -188.774 where: short stacking energy: -101.210 Base-Backbone interact. energy: -0.111 local terms energy: -148.617814 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -19.313 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: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -696.469474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.469474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.579949 (E_RNA) where: Base-Base interactions energy: -463.682 where: short stacking energy: -230.034 Base-Backbone interact. energy: -0.208 local terms energy: -232.689714 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -66.280 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -677.213609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.213609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.457481 (E_RNA) where: Base-Base interactions energy: -461.791 where: short stacking energy: -231.270 Base-Backbone interact. energy: -0.246 local terms energy: -215.420686 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -61.800 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -619.917542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.917542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.515782 (E_RNA) where: Base-Base interactions energy: -416.922 where: short stacking energy: -191.357 Base-Backbone interact. energy: -0.392 local terms energy: -203.200960 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -48.367 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: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -585.741842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.741842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.858438 (E_RNA) where: Base-Base interactions energy: -409.154 where: short stacking energy: -185.014 Base-Backbone interact. energy: 0.365 local terms energy: -177.069794 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -49.076 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: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -524.131274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.131274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.432406 (E_RNA) where: Base-Base interactions energy: -339.540 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.841 local terms energy: -184.051420 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -40.484 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: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -446.708355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.708355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.856490 (E_RNA) where: Base-Base interactions energy: -279.581 where: short stacking energy: -138.794 Base-Backbone interact. energy: -0.278 local terms energy: -166.997274 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -395.905401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.905401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.977851 (E_RNA) where: Base-Base interactions energy: -242.649 where: short stacking energy: -139.599 Base-Backbone interact. energy: -0.287 local terms energy: -153.041409 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -26.237 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: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -373.113795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.113795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.474665 (E_RNA) where: Base-Base interactions energy: -217.055 where: short stacking energy: -123.186 Base-Backbone interact. energy: -0.208 local terms energy: -156.211810 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -31.862 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: 171 Temperature: 1.300000 Total energy: -346.484473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.484473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.642134 (E_RNA) where: Base-Base interactions energy: -212.691 where: short stacking energy: -122.737 Base-Backbone interact. energy: -1.094 local terms energy: -132.856766 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -17.159 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: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -331.260341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.260341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.417224 (E_RNA) where: Base-Base interactions energy: -190.696 where: short stacking energy: -89.437 Base-Backbone interact. energy: 2.110 local terms energy: -142.830966 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -12.725 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: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -703.394923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.394923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.447211 (E_RNA) where: Base-Base interactions energy: -462.169 where: short stacking energy: -221.824 Base-Backbone interact. energy: -0.158 local terms energy: -241.119829 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -37.433 tors. eta vs tors. theta energy: -68.582 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -691.492490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.492490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.503164 (E_RNA) where: Base-Base interactions energy: -474.111 where: short stacking energy: -227.153 Base-Backbone interact. energy: -0.219 local terms energy: -217.173494 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: -67.122 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: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -603.383432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.383432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.654584 (E_RNA) where: Base-Base interactions energy: -397.792 where: short stacking energy: -179.854 Base-Backbone interact. energy: 0.244 local terms energy: -206.106659 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -593.424722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.424722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.425064 (E_RNA) where: Base-Base interactions energy: -407.120 where: short stacking energy: -194.844 Base-Backbone interact. energy: -0.202 local terms energy: -186.103029 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -36.157 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -47.135 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: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -509.416221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.416221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.437381 (E_RNA) where: Base-Base interactions energy: -332.920 where: short stacking energy: -163.022 Base-Backbone interact. energy: -0.780 local terms energy: -175.737836 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -448.924242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.924242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.269761 (E_RNA) where: Base-Base interactions energy: -268.321 where: short stacking energy: -135.251 Base-Backbone interact. energy: -0.298 local terms energy: -180.651009 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -421.427018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.427018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.487733 (E_RNA) where: Base-Base interactions energy: -256.423 where: short stacking energy: -132.827 Base-Backbone interact. energy: -0.264 local terms energy: -164.800830 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -374.928237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.928237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.184341 (E_RNA) where: Base-Base interactions energy: -216.603 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.536 local terms energy: -158.045322 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -25.387 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: 172 Temperature: 1.300000 Total energy: -352.042358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.042358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.192625 (E_RNA) where: Base-Base interactions energy: -215.183 where: short stacking energy: -124.778 Base-Backbone interact. energy: -0.530 local terms energy: -136.479891 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -27.953 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: 172 Temperature: 1.350000 Total energy: -349.088905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.088905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.211295 (E_RNA) where: Base-Base interactions energy: -215.804 where: short stacking energy: -109.712 Base-Backbone interact. energy: -1.287 local terms energy: -132.120935 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -18.558 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: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -695.970295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.970295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.336991 (E_RNA) where: Base-Base interactions energy: -475.830 where: short stacking energy: -231.741 Base-Backbone interact. energy: 1.096 local terms energy: -221.602292 where: bonds (distance) C4'-P energy: -38.983 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -48.281 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -67.366 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -614.863299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.863299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.877471 (E_RNA) where: Base-Base interactions energy: -411.442 where: short stacking energy: -194.366 Base-Backbone interact. energy: -1.083 local terms energy: -202.351896 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -669.244323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.244323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.635734 (E_RNA) where: Base-Base interactions energy: -439.121 where: short stacking energy: -218.414 Base-Backbone interact. energy: -0.554 local terms energy: -229.961554 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -67.291 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: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -591.385558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.385558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.480627 (E_RNA) where: Base-Base interactions energy: -407.544 where: short stacking energy: -178.958 Base-Backbone interact. energy: -0.426 local terms energy: -183.510891 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -500.678669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.678669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.678669 (E_RNA) where: Base-Base interactions energy: -314.900 where: short stacking energy: -169.256 Base-Backbone interact. energy: -0.606 local terms energy: -185.172758 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -46.188 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: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -453.210121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.210121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.414262 (E_RNA) where: Base-Base interactions energy: -278.067 where: short stacking energy: -135.318 Base-Backbone interact. energy: 2.994 local terms energy: -178.341254 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -36.151 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: 173 Temperature: 1.200000 Total energy: -426.900509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.900509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.012447 (E_RNA) where: Base-Base interactions energy: -267.949 where: short stacking energy: -135.728 Base-Backbone interact. energy: -0.573 local terms energy: -158.489930 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -30.907 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: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -366.091084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.091084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.464365 (E_RNA) where: Base-Base interactions energy: -220.603 where: short stacking energy: -103.612 Base-Backbone interact. energy: 1.176 local terms energy: -147.037523 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -12.835 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: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -356.385818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.385818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.598420 (E_RNA) where: Base-Base interactions energy: -207.483 where: short stacking energy: -98.722 Base-Backbone interact. energy: 1.228 local terms energy: -150.344271 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -23.089 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -361.561516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.561516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.736996 (E_RNA) where: Base-Base interactions energy: -221.257 where: short stacking energy: -108.372 Base-Backbone interact. energy: -0.432 local terms energy: -140.048629 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -39.527 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -15.419 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: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -692.514822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.514822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.678212 (E_RNA) where: Base-Base interactions energy: -466.434 where: short stacking energy: -224.998 Base-Backbone interact. energy: 0.376 local terms energy: -226.619475 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -46.512 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -65.521 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -624.312103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.312103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.381493 (E_RNA) where: Base-Base interactions energy: -424.578 where: short stacking energy: -191.744 Base-Backbone interact. energy: -0.386 local terms energy: -199.416984 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -51.808 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -678.605015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.605015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.711060 (E_RNA) where: Base-Base interactions energy: -459.737 where: short stacking energy: -222.938 Base-Backbone interact. energy: -0.333 local terms energy: -218.640371 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -67.513 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -596.936485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.936485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.936485 (E_RNA) where: Base-Base interactions energy: -400.902 where: short stacking energy: -181.760 Base-Backbone interact. energy: -1.861 local terms energy: -194.173894 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -45.579 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: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -518.968525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.968525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.342409 (E_RNA) where: Base-Base interactions energy: -339.753 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.511 local terms energy: -179.078450 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -432.133644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.133644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.368432 (E_RNA) where: Base-Base interactions energy: -268.273 where: short stacking energy: -133.512 Base-Backbone interact. energy: -0.317 local terms energy: -163.777655 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -33.733 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: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -423.310597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.310597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.342573 (E_RNA) where: Base-Base interactions energy: -269.755 where: short stacking energy: -131.016 Base-Backbone interact. energy: -0.311 local terms energy: -153.276739 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -36.399 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -32.105 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: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -378.489957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.489957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.842379 (E_RNA) where: Base-Base interactions energy: -220.046 where: short stacking energy: -118.268 Base-Backbone interact. energy: 1.074 local terms energy: -159.870280 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -38.914 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -359.594772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.594772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.775541 (E_RNA) where: Base-Base interactions energy: -214.138 where: short stacking energy: -118.955 Base-Backbone interact. energy: -0.330 local terms energy: -145.307504 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -23.880 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: 174 Temperature: 1.350000 Total energy: -334.404100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.404100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.587715 (E_RNA) where: Base-Base interactions energy: -200.537 where: short stacking energy: -92.111 Base-Backbone interact. energy: 0.433 local terms energy: -134.483451 where: bonds (distance) C4'-P energy: -33.294 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -690.415060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.415060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.474965 (E_RNA) where: Base-Base interactions energy: -458.560 where: short stacking energy: -217.149 Base-Backbone interact. energy: -0.244 local terms energy: -231.670889 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -676.720121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.720121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.345959 (E_RNA) where: Base-Base interactions energy: -455.841 where: short stacking energy: -221.501 Base-Backbone interact. energy: 0.667 local terms energy: -222.172788 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -67.774 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -608.297702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.297702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.372100 (E_RNA) where: Base-Base interactions energy: -410.696 where: short stacking energy: -204.048 Base-Backbone interact. energy: -0.676 local terms energy: -196.999757 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -59.417 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: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -588.483956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.483956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.605122 (E_RNA) where: Base-Base interactions energy: -384.757 where: short stacking energy: -176.868 Base-Backbone interact. energy: -0.988 local terms energy: -202.859432 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -51.056 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: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -540.861287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.861287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.874217 (E_RNA) where: Base-Base interactions energy: -354.965 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.643 local terms energy: -185.266158 where: bonds (distance) C4'-P energy: -36.972 bonds (distance) P-C4' energy: -37.607 flat angles C4'-P-C4' energy: -38.986 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -39.040 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: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -466.714349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.714349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.924814 (E_RNA) where: Base-Base interactions energy: -285.468 where: short stacking energy: -146.545 Base-Backbone interact. energy: -1.732 local terms energy: -179.724691 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -431.226762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.226762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.457497 (E_RNA) where: Base-Base interactions energy: -260.468 where: short stacking energy: -136.372 Base-Backbone interact. energy: -0.196 local terms energy: -170.793288 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -31.632 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: 175 Temperature: 1.250000 Total energy: -413.292168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.292168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.506446 (E_RNA) where: Base-Base interactions energy: -254.560 where: short stacking energy: -106.369 Base-Backbone interact. energy: -0.728 local terms energy: -158.218037 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -23.694 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: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -344.233019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.233019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.703738 (E_RNA) where: Base-Base interactions energy: -202.694 where: short stacking energy: -111.957 Base-Backbone interact. energy: -0.371 local terms energy: -141.638260 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -11.462 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -323.516992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.516992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.809188 (E_RNA) where: Base-Base interactions energy: -184.334 where: short stacking energy: -88.414 Base-Backbone interact. energy: -0.913 local terms energy: -138.561945 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -14.647 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: 176 Temperature: 0.900000 Total energy: -697.498032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.498032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.784368 (E_RNA) where: Base-Base interactions energy: -474.784 where: short stacking energy: -232.303 Base-Backbone interact. energy: -0.188 local terms energy: -222.812300 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -65.343 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -675.142758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.142758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.219129 (E_RNA) where: Base-Base interactions energy: -456.840 where: short stacking energy: -221.729 Base-Backbone interact. energy: -0.214 local terms energy: -218.165054 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -62.475 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -607.298422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.298422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.704548 (E_RNA) where: Base-Base interactions energy: -407.318 where: short stacking energy: -197.615 Base-Backbone interact. energy: 0.171 local terms energy: -200.557695 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -47.471 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -54.106 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: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -583.965882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.965882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.388635 (E_RNA) where: Base-Base interactions energy: -407.221 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.296 local terms energy: -176.871786 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -39.531 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: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -528.368390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.368390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.618132 (E_RNA) where: Base-Base interactions energy: -340.343 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.627 local terms energy: -187.648877 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -48.487 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: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -472.559916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.559916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.998181 (E_RNA) where: Base-Base interactions energy: -290.552 where: short stacking energy: -146.599 Base-Backbone interact. energy: -0.189 local terms energy: -182.256402 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -450.375798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.375798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.561940 (E_RNA) where: Base-Base interactions energy: -283.928 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.137 local terms energy: -166.496905 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -395.306111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.306111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.435917 (E_RNA) where: Base-Base interactions energy: -253.596 where: short stacking energy: -131.432 Base-Backbone interact. energy: -0.294 local terms energy: -141.545952 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -28.888 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: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -354.930544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.930544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.314389 (E_RNA) where: Base-Base interactions energy: -216.335 where: short stacking energy: -110.944 Base-Backbone interact. energy: 0.172 local terms energy: -139.151224 where: bonds (distance) C4'-P energy: -30.165 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -23.913 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: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -345.801270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.801270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.826243 (E_RNA) where: Base-Base interactions energy: -208.097 where: short stacking energy: -114.081 Base-Backbone interact. energy: -0.271 local terms energy: -137.458690 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -13.959 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: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -692.758759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.758759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.009866 (E_RNA) where: Base-Base interactions energy: -477.216 where: short stacking energy: -233.262 Base-Backbone interact. energy: -0.469 local terms energy: -215.324207 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -32.773 tors. eta vs tors. theta energy: -63.801 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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -659.427678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.427678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.470093 (E_RNA) where: Base-Base interactions energy: -449.472 where: short stacking energy: -220.881 Base-Backbone interact. energy: 0.666 local terms energy: -210.664203 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -33.183 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -63.330 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -611.577080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.577080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.842628 (E_RNA) where: Base-Base interactions energy: -406.851 where: short stacking energy: -193.014 Base-Backbone interact. energy: -0.795 local terms energy: -204.196213 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -56.435 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: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -595.025390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.025390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.164215 (E_RNA) where: Base-Base interactions energy: -400.116 where: short stacking energy: -175.137 Base-Backbone interact. energy: -0.472 local terms energy: -194.576616 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -43.875 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: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -552.983860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.983860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.096650 (E_RNA) where: Base-Base interactions energy: -371.305 where: short stacking energy: -191.359 Base-Backbone interact. energy: 0.349 local terms energy: -182.141142 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -49.460 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: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -468.032104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.032104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.452911 (E_RNA) where: Base-Base interactions energy: -295.159 where: short stacking energy: -149.348 Base-Backbone interact. energy: -0.322 local terms energy: -172.971874 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -38.569 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: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -448.743256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.743256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.176760 (E_RNA) where: Base-Base interactions energy: -301.641 where: short stacking energy: -137.552 Base-Backbone interact. energy: 0.087 local terms energy: -147.622108 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -388.492786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.492786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.634031 (E_RNA) where: Base-Base interactions energy: -226.714 where: short stacking energy: -116.667 Base-Backbone interact. energy: 0.242 local terms energy: -162.161898 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -32.325 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: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -343.402298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.402298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.482171 (E_RNA) where: Base-Base interactions energy: -202.220 where: short stacking energy: -110.495 Base-Backbone interact. energy: -0.264 local terms energy: -140.998754 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -357.636078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.636078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.751103 (E_RNA) where: Base-Base interactions energy: -210.613 where: short stacking energy: -112.863 Base-Backbone interact. energy: -1.714 local terms energy: -145.423904 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -691.433927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.433927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.545993 (E_RNA) where: Base-Base interactions energy: -466.030 where: short stacking energy: -230.367 Base-Backbone interact. energy: -0.896 local terms energy: -224.619891 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -64.603 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -678.182581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.182581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.205697 (E_RNA) where: Base-Base interactions energy: -454.859 where: short stacking energy: -221.657 Base-Backbone interact. energy: 0.979 local terms energy: -224.326167 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -62.541 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -599.963285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.963285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.036404 (E_RNA) where: Base-Base interactions energy: -408.339 where: short stacking energy: -186.437 Base-Backbone interact. energy: 0.448 local terms energy: -192.145748 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -596.739838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.739838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.370005 (E_RNA) where: Base-Base interactions energy: -402.594 where: short stacking energy: -192.906 Base-Backbone interact. energy: -1.277 local terms energy: -193.498816 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -554.364267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.364267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.472399 (E_RNA) where: Base-Base interactions energy: -360.603 where: short stacking energy: -179.520 Base-Backbone interact. energy: 1.737 local terms energy: -195.606067 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -55.527 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: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -473.000702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.000702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.047784 (E_RNA) where: Base-Base interactions energy: -301.031 where: short stacking energy: -155.096 Base-Backbone interact. energy: 3.911 local terms energy: -175.928102 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -378.109350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.109350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.222635 (E_RNA) where: Base-Base interactions energy: -212.896 where: short stacking energy: -118.421 Base-Backbone interact. energy: -1.411 local terms energy: -163.915512 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -26.608 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: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -442.264915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.264915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.363127 (E_RNA) where: Base-Base interactions energy: -282.101 where: short stacking energy: -135.811 Base-Backbone interact. energy: 0.690 local terms energy: -160.951689 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -31.864 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: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -348.874630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.874630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.887938 (E_RNA) where: Base-Base interactions energy: -223.476 where: short stacking energy: -120.493 Base-Backbone interact. energy: -0.877 local terms energy: -124.534663 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -15.987 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: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -349.749858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.749858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.758064 (E_RNA) where: Base-Base interactions energy: -217.435 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.572 local terms energy: -131.750823 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -24.151 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: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -700.596480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.596480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.768858 (E_RNA) where: Base-Base interactions energy: -467.473 where: short stacking energy: -230.291 Base-Backbone interact. energy: -0.285 local terms energy: -233.010310 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -62.774 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -684.089794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.089794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.090126 (E_RNA) where: Base-Base interactions energy: -456.244 where: short stacking energy: -221.459 Base-Backbone interact. energy: -0.183 local terms energy: -227.662750 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -67.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -605.036397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.036397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.299849 (E_RNA) where: Base-Base interactions energy: -417.415 where: short stacking energy: -195.939 Base-Backbone interact. energy: 1.817 local terms energy: -189.701461 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -56.738 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: 179 Temperature: 1.050000 Total energy: -586.203986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.203986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.264035 (E_RNA) where: Base-Base interactions energy: -388.155 where: short stacking energy: -184.434 Base-Backbone interact. energy: 0.402 local terms energy: -198.510737 where: bonds (distance) C4'-P energy: -40.307 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -52.355 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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -526.326555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.326555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.661161 (E_RNA) where: Base-Base interactions energy: -350.537 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.200 local terms energy: -175.924218 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -478.460877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.460877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.859590 (E_RNA) where: Base-Base interactions energy: -310.893 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.533 local terms energy: -167.433990 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -397.297611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.297611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.389676 (E_RNA) where: Base-Base interactions energy: -245.717 where: short stacking energy: -139.012 Base-Backbone interact. energy: -0.812 local terms energy: -150.860268 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -456.825348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.825348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.123177 (E_RNA) where: Base-Base interactions energy: -305.771 where: short stacking energy: -153.749 Base-Backbone interact. energy: -1.087 local terms energy: -150.265766 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -39.252 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: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -367.280986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.280986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.606879 (E_RNA) where: Base-Base interactions energy: -213.333 where: short stacking energy: -111.474 Base-Backbone interact. energy: 0.284 local terms energy: -154.557591 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -15.769 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: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -344.938911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.938911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.456953 (E_RNA) where: Base-Base interactions energy: -202.936 where: short stacking energy: -106.437 Base-Backbone interact. energy: -0.869 local terms energy: -141.651462 where: bonds (distance) C4'-P energy: -38.030 bonds (distance) P-C4' energy: -39.658 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -15.588 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: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -685.550690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.550690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.586596 (E_RNA) where: Base-Base interactions energy: -450.934 where: short stacking energy: -214.739 Base-Backbone interact. energy: -0.475 local terms energy: -234.177238 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -63.288 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: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -676.958824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.958824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.294079 (E_RNA) where: Base-Base interactions energy: -462.776 where: short stacking energy: -212.260 Base-Backbone interact. energy: 2.508 local terms energy: -217.025491 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -57.112 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -632.304487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.304487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.423880 (E_RNA) where: Base-Base interactions energy: -419.191 where: short stacking energy: -209.565 Base-Backbone interact. energy: 0.320 local terms energy: -213.553080 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -58.908 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: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -598.653541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.653541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.000300 (E_RNA) where: Base-Base interactions energy: -397.344 where: short stacking energy: -181.414 Base-Backbone interact. energy: -1.523 local terms energy: -200.133554 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -51.039 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: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -526.031058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.031058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.498292 (E_RNA) where: Base-Base interactions energy: -341.653 where: short stacking energy: -172.862 Base-Backbone interact. energy: -0.819 local terms energy: -184.026263 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -51.717 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: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -459.040969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.040969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.998995 (E_RNA) where: Base-Base interactions energy: -300.647 where: short stacking energy: -142.040 Base-Backbone interact. energy: -0.545 local terms energy: -158.806987 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -34.944 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: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -474.755032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.755032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.918360 (E_RNA) where: Base-Base interactions energy: -315.420 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.069 local terms energy: -159.429339 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -364.869482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.869482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.885165 (E_RNA) where: Base-Base interactions energy: -231.081 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.111 local terms energy: -133.693665 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -27.823 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: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -379.041062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.041062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.168235 (E_RNA) where: Base-Base interactions energy: -232.970 where: short stacking energy: -119.785 Base-Backbone interact. energy: -0.573 local terms energy: -145.625114 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -24.303 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: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -352.376742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.376742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.484234 (E_RNA) where: Base-Base interactions energy: -217.645 where: short stacking energy: -121.933 Base-Backbone interact. energy: -0.891 local terms energy: -133.948357 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -28.260 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: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -706.896451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.896451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.112724 (E_RNA) where: Base-Base interactions energy: -477.855 where: short stacking energy: -234.824 Base-Backbone interact. energy: 0.898 local terms energy: -230.155713 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -46.288 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -69.796 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -655.888457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.888457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.961513 (E_RNA) where: Base-Base interactions energy: -431.761 where: short stacking energy: -194.597 Base-Backbone interact. energy: -1.357 local terms energy: -222.843378 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -58.791 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: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -664.697303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.697303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.852935 (E_RNA) where: Base-Base interactions energy: -450.454 where: short stacking energy: -228.824 Base-Backbone interact. energy: 1.549 local terms energy: -215.947935 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -67.280 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -587.078097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.078097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556417 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -185.420 Base-Backbone interact. energy: -1.444 local terms energy: -179.952474 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -46.284 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: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -527.299326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.299326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.427047 (E_RNA) where: Base-Base interactions energy: -336.044 where: short stacking energy: -176.003 Base-Backbone interact. energy: -0.537 local terms energy: -190.846107 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -465.209901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.209901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.265426 (E_RNA) where: Base-Base interactions energy: -292.650 where: short stacking energy: -153.000 Base-Backbone interact. energy: -1.298 local terms energy: -171.317689 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -430.665598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.665598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.357461 (E_RNA) where: Base-Base interactions energy: -281.353 where: short stacking energy: -122.852 Base-Backbone interact. energy: -0.477 local terms energy: -149.528112 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -18.432 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: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -356.742598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.742598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.805918 (E_RNA) where: Base-Base interactions energy: -223.745 where: short stacking energy: -124.384 Base-Backbone interact. energy: 2.070 local terms energy: -135.130599 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -338.901989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.901989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.427102 (E_RNA) where: Base-Base interactions energy: -208.710 where: short stacking energy: -114.396 Base-Backbone interact. energy: 0.404 local terms energy: -131.120950 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -339.875830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.875830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.171652 (E_RNA) where: Base-Base interactions energy: -211.204 where: short stacking energy: -105.838 Base-Backbone interact. energy: -0.170 local terms energy: -128.796794 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -10.600 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: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -693.297467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.297467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.335650 (E_RNA) where: Base-Base interactions energy: -468.181 where: short stacking energy: -233.056 Base-Backbone interact. energy: -0.207 local terms energy: -224.947364 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -66.934 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: 182 Temperature: 0.950000 Total energy: -637.835670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.835670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.891889 (E_RNA) where: Base-Base interactions energy: -430.129 where: short stacking energy: -204.601 Base-Backbone interact. energy: -0.487 local terms energy: -207.276108 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -55.007 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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -666.348181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.348181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.507729 (E_RNA) where: Base-Base interactions energy: -442.182 where: short stacking energy: -220.074 Base-Backbone interact. energy: -0.556 local terms energy: -223.770338 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -64.700 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -589.800957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.800957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.803530 (E_RNA) where: Base-Base interactions energy: -401.469 where: short stacking energy: -189.541 Base-Backbone interact. energy: -0.632 local terms energy: -187.702418 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -54.313 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -519.343212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.343212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.671789 (E_RNA) where: Base-Base interactions energy: -340.075 where: short stacking energy: -176.210 Base-Backbone interact. energy: -0.144 local terms energy: -179.452913 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -45.117 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: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -443.258182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.258182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.463308 (E_RNA) where: Base-Base interactions energy: -269.826 where: short stacking energy: -133.103 Base-Backbone interact. energy: -0.673 local terms energy: -172.965136 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -30.149 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: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -458.005845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.005845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.350156 (E_RNA) where: Base-Base interactions energy: -291.531 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.454 local terms energy: -166.365345 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -35.127 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: 182 Temperature: 1.250000 Total energy: -406.657655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.657655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.763149 (E_RNA) where: Base-Base interactions energy: -263.707 where: short stacking energy: -116.208 Base-Backbone interact. energy: -0.490 local terms energy: -142.566542 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -19.816 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: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -358.125190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.125190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.536928 (E_RNA) where: Base-Base interactions energy: -219.060 where: short stacking energy: -127.344 Base-Backbone interact. energy: -0.506 local terms energy: -138.971499 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -23.921 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: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -345.923217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.923217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.923217 (E_RNA) where: Base-Base interactions energy: -214.264 where: short stacking energy: -104.737 Base-Backbone interact. energy: -1.633 local terms energy: -130.026760 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -17.136 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: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -688.656515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.656515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.907376 (E_RNA) where: Base-Base interactions energy: -469.978 where: short stacking energy: -235.407 Base-Backbone interact. energy: -0.617 local terms energy: -218.312434 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -70.146 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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -677.072278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.072278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.139384 (E_RNA) where: Base-Base interactions energy: -454.174 where: short stacking energy: -229.167 Base-Backbone interact. energy: -0.212 local terms energy: -222.753188 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -63.107 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: 183 Temperature: 1.000000 Total energy: -632.579647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.579647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.998029 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -207.838 Base-Backbone interact. energy: -0.352 local terms energy: -198.531701 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -56.408 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: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -576.807643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.807643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.921036 (E_RNA) where: Base-Base interactions energy: -393.376 where: short stacking energy: -180.288 Base-Backbone interact. energy: -0.014 local terms energy: -183.531236 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -44.024 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -41.805 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: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -504.681670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.681670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.739908 (E_RNA) where: Base-Base interactions energy: -319.637 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.190 local terms energy: -184.912438 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -442.126054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.126054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.355275 (E_RNA) where: Base-Base interactions energy: -266.663 where: short stacking energy: -138.283 Base-Backbone interact. energy: -0.377 local terms energy: -175.314752 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -33.483 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: 183 Temperature: 1.200000 Total energy: -430.466605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.466605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.690579 (E_RNA) where: Base-Base interactions energy: -271.899 where: short stacking energy: -145.125 Base-Backbone interact. energy: -0.334 local terms energy: -158.458035 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -35.364 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -442.584976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.584976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.605618 (E_RNA) where: Base-Base interactions energy: -284.609 where: short stacking energy: -142.594 Base-Backbone interact. energy: 0.763 local terms energy: -158.759735 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -378.355900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.355900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.610897 (E_RNA) where: Base-Base interactions energy: -234.216 where: short stacking energy: -119.513 Base-Backbone interact. energy: -0.629 local terms energy: -143.765995 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -15.374 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: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -354.666255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.666255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.114702 (E_RNA) where: Base-Base interactions energy: -199.256 where: short stacking energy: -105.661 Base-Backbone interact. energy: -0.702 local terms energy: -155.156014 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -22.031 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: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -692.332869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.332869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.332869 (E_RNA) where: Base-Base interactions energy: -468.531 where: short stacking energy: -228.010 Base-Backbone interact. energy: -0.573 local terms energy: -223.228810 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -61.518 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: 184 Temperature: 0.950000 Total energy: -693.437867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.437867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.935546 (E_RNA) where: Base-Base interactions energy: -455.282 where: short stacking energy: -227.053 Base-Backbone interact. energy: -0.622 local terms energy: -238.031612 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -69.531 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -603.394494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.394494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.629092 (E_RNA) where: Base-Base interactions energy: -414.908 where: short stacking energy: -190.478 Base-Backbone interact. energy: -0.536 local terms energy: -188.184689 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -592.277970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.277970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.394516 (E_RNA) where: Base-Base interactions energy: -398.301 where: short stacking energy: -190.626 Base-Backbone interact. energy: -0.859 local terms energy: -193.233609 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -52.445 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: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -489.329300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.329300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.435759 (E_RNA) where: Base-Base interactions energy: -309.095 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.781 local terms energy: -179.559832 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -42.406 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: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -454.201211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.201211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.422285 (E_RNA) where: Base-Base interactions energy: -279.591 where: short stacking energy: -137.674 Base-Backbone interact. energy: 0.472 local terms energy: -175.303910 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -441.735642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.735642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.046241 (E_RNA) where: Base-Base interactions energy: -277.477 where: short stacking energy: -134.434 Base-Backbone interact. energy: -0.605 local terms energy: -163.964540 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -24.269 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: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -399.099465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.099465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.377944 (E_RNA) where: Base-Base interactions energy: -241.894 where: short stacking energy: -109.063 Base-Backbone interact. energy: -1.359 local terms energy: -156.125238 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -17.302 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: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -358.516360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.516360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.526521 (E_RNA) where: Base-Base interactions energy: -207.369 where: short stacking energy: -114.997 Base-Backbone interact. energy: -0.314 local terms energy: -150.843299 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -25.488 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: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -375.453445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.453445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.499323 (E_RNA) where: Base-Base interactions energy: -223.951 where: short stacking energy: -125.382 Base-Backbone interact. energy: -0.569 local terms energy: -150.980049 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -23.012 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: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -690.645513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.645513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.750430 (E_RNA) where: Base-Base interactions energy: -469.429 where: short stacking energy: -222.470 Base-Backbone interact. energy: -0.430 local terms energy: -220.891322 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -61.306 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -688.192646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.192646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.192646 (E_RNA) where: Base-Base interactions energy: -476.324 where: short stacking energy: -226.032 Base-Backbone interact. energy: -0.285 local terms energy: -211.583749 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -67.876 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -607.018391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.018391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.273714 (E_RNA) where: Base-Base interactions energy: -397.763 where: short stacking energy: -186.595 Base-Backbone interact. energy: -0.466 local terms energy: -209.044589 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -56.689 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -614.942980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.942980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.039679 (E_RNA) where: Base-Base interactions energy: -407.288 where: short stacking energy: -190.074 Base-Backbone interact. energy: -0.541 local terms energy: -207.211272 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -55.835 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -497.786369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.786369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.874066 (E_RNA) where: Base-Base interactions energy: -323.017 where: short stacking energy: -174.098 Base-Backbone interact. energy: -1.227 local terms energy: -173.629957 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -43.434 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: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -473.579639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.579639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.649672 (E_RNA) where: Base-Base interactions energy: -304.337 where: short stacking energy: -149.333 Base-Backbone interact. energy: -1.156 local terms energy: -168.156951 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -35.900 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: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -460.447130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.447130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.504426 (E_RNA) where: Base-Base interactions energy: -293.670 where: short stacking energy: -146.353 Base-Backbone interact. energy: -0.621 local terms energy: -166.213165 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -459.678594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.678594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.772622 (E_RNA) where: Base-Base interactions energy: -291.768 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.568 local terms energy: -167.436980 where: bonds (distance) C4'-P energy: -37.472 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -352.226672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.226672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.255516 (E_RNA) where: Base-Base interactions energy: -213.479 where: short stacking energy: -103.522 Base-Backbone interact. energy: 0.416 local terms energy: -139.192223 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -19.359 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: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -354.367875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.367875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.502015 (E_RNA) where: Base-Base interactions energy: -220.195 where: short stacking energy: -100.832 Base-Backbone interact. energy: 0.687 local terms energy: -134.994017 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -11.283 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: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -688.305898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.305898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.429567 (E_RNA) where: Base-Base interactions energy: -455.969 where: short stacking energy: -222.409 Base-Backbone interact. energy: 0.038 local terms energy: -232.497704 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -36.788 tors. eta vs tors. theta energy: -63.260 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -668.510833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.510833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.589245 (E_RNA) where: Base-Base interactions energy: -461.627 where: short stacking energy: -225.947 Base-Backbone interact. energy: 3.138 local terms energy: -210.100119 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -44.349 flat angles C4'-P-C4' energy: -44.892 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -59.980 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -621.441971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.441971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.498149 (E_RNA) where: Base-Base interactions energy: -416.079 where: short stacking energy: -208.355 Base-Backbone interact. energy: -0.780 local terms energy: -204.638530 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -62.292 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: 186 Temperature: 1.050000 Total energy: -605.054319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.054319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076185 (E_RNA) where: Base-Base interactions energy: -414.445 where: short stacking energy: -188.993 Base-Backbone interact. energy: -1.096 local terms energy: -189.535963 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -49.702 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: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -507.823573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.823573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.830331 (E_RNA) where: Base-Base interactions energy: -320.451 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.296 local terms energy: -187.083474 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -472.567961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.567961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.083094 (E_RNA) where: Base-Base interactions energy: -315.725 where: short stacking energy: -156.500 Base-Backbone interact. energy: 1.625 local terms energy: -158.982633 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -434.477450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.477450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.084081 (E_RNA) where: Base-Base interactions energy: -257.244 where: short stacking energy: -132.829 Base-Backbone interact. energy: -1.240 local terms energy: -176.600065 where: bonds (distance) C4'-P energy: -32.722 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -428.694357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.694357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.727170 (E_RNA) where: Base-Base interactions energy: -283.114 where: short stacking energy: -136.360 Base-Backbone interact. energy: -2.071 local terms energy: -143.541912 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -21.613 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: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -361.144925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.144925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.500905 (E_RNA) where: Base-Base interactions energy: -217.298 where: short stacking energy: -116.240 Base-Backbone interact. energy: -0.283 local terms energy: -143.919005 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -20.998 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: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -353.720549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.720549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.874634 (E_RNA) where: Base-Base interactions energy: -209.673 where: short stacking energy: -110.136 Base-Backbone interact. energy: -0.396 local terms energy: -143.805691 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -26.656 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: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -696.123100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.123100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.287929 (E_RNA) where: Base-Base interactions energy: -477.451 where: short stacking energy: -227.785 Base-Backbone interact. energy: -0.294 local terms energy: -218.543337 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -62.423 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -687.968700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.968700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.412482 (E_RNA) where: Base-Base interactions energy: -454.532 where: short stacking energy: -225.172 Base-Backbone interact. energy: -0.152 local terms energy: -233.728306 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -70.323 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: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -626.834803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.834803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.069110 (E_RNA) where: Base-Base interactions energy: -417.005 where: short stacking energy: -198.084 Base-Backbone interact. energy: -0.580 local terms energy: -209.484923 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -57.382 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: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -614.314758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.314758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.347149 (E_RNA) where: Base-Base interactions energy: -409.549 where: short stacking energy: -185.324 Base-Backbone interact. energy: -0.846 local terms energy: -203.952162 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -53.475 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: 187 Temperature: 1.100000 Total energy: -520.058228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.058228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.226550 (E_RNA) where: Base-Base interactions energy: -331.417 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.462 local terms energy: -188.347217 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -38.153 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -469.594055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.594055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.750909 (E_RNA) where: Base-Base interactions energy: -305.488 where: short stacking energy: -159.398 Base-Backbone interact. energy: 1.774 local terms energy: -166.036550 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -36.596 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: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -468.094503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.094503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.494936 (E_RNA) where: Base-Base interactions energy: -314.127 where: short stacking energy: -130.630 Base-Backbone interact. energy: -0.237 local terms energy: -154.130171 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -421.737643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.737643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.757961 (E_RNA) where: Base-Base interactions energy: -263.258 where: short stacking energy: -126.890 Base-Backbone interact. energy: -3.503 local terms energy: -154.997786 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -27.665 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: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -347.096313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.096313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.202375 (E_RNA) where: Base-Base interactions energy: -189.743 where: short stacking energy: -93.412 Base-Backbone interact. energy: 0.660 local terms energy: -158.119262 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -22.848 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: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -343.474578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.474578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.569150 (E_RNA) where: Base-Base interactions energy: -213.144 where: short stacking energy: -112.217 Base-Backbone interact. energy: -1.498 local terms energy: -128.927676 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -16.608 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: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -696.250596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.250596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.608175 (E_RNA) where: Base-Base interactions energy: -462.449 where: short stacking energy: -234.028 Base-Backbone interact. energy: -0.190 local terms energy: -233.968783 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -66.550 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -677.734209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.734209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.890808 (E_RNA) where: Base-Base interactions energy: -459.161 where: short stacking energy: -221.561 Base-Backbone interact. energy: -0.177 local terms energy: -218.552604 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -615.600063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.600063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.083400 (E_RNA) where: Base-Base interactions energy: -414.294 where: short stacking energy: -201.379 Base-Backbone interact. energy: -0.584 local terms energy: -201.205130 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -615.421661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.421661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.469593 (E_RNA) where: Base-Base interactions energy: -411.970 where: short stacking energy: -189.697 Base-Backbone interact. energy: -3.439 local terms energy: -200.061077 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -55.443 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -525.747569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.747569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.911463 (E_RNA) where: Base-Base interactions energy: -327.406 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.583 local terms energy: -197.922182 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -454.883042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.883042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.355145 (E_RNA) where: Base-Base interactions energy: -285.391 where: short stacking energy: -135.346 Base-Backbone interact. energy: -0.510 local terms energy: -169.454646 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -34.570 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -31.931 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -420.907178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.907178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.069992 (E_RNA) where: Base-Base interactions energy: -258.475 where: short stacking energy: -122.678 Base-Backbone interact. energy: -1.162 local terms energy: -161.433207 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -389.794650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.794650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.888904 (E_RNA) where: Base-Base interactions energy: -240.916 where: short stacking energy: -111.808 Base-Backbone interact. energy: -0.566 local terms energy: -148.406889 where: bonds (distance) C4'-P energy: -39.987 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -367.950859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.950859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.193564 (E_RNA) where: Base-Base interactions energy: -212.747 where: short stacking energy: -101.876 Base-Backbone interact. energy: -0.455 local terms energy: -154.991679 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -25.518 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: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -325.227770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.227770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.635604 (E_RNA) where: Base-Base interactions energy: -193.009 where: short stacking energy: -97.767 Base-Backbone interact. energy: 0.771 local terms energy: -133.398455 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -20.522 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: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -701.218817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.218817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.254841 (E_RNA) where: Base-Base interactions energy: -463.214 where: short stacking energy: -231.802 Base-Backbone interact. energy: -0.689 local terms energy: -237.351772 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -70.888 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: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -675.123843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.123843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.166504 (E_RNA) where: Base-Base interactions energy: -466.566 where: short stacking energy: -217.826 Base-Backbone interact. energy: -0.220 local terms energy: -208.380480 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -61.893 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: 189 Temperature: 1.000000 Total energy: -609.788583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.788583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.858432 (E_RNA) where: Base-Base interactions energy: -413.221 where: short stacking energy: -199.892 Base-Backbone interact. energy: -1.062 local terms energy: -195.575504 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -48.486 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: 189 Temperature: 1.050000 Total energy: -607.247745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.247745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.290521 (E_RNA) where: Base-Base interactions energy: -411.888 where: short stacking energy: -195.455 Base-Backbone interact. energy: -0.251 local terms energy: -195.151465 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -531.418308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.418308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.591649 (E_RNA) where: Base-Base interactions energy: -348.249 where: short stacking energy: -179.700 Base-Backbone interact. energy: -0.056 local terms energy: -183.287083 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -46.206 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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -457.010437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.010437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.255948 (E_RNA) where: Base-Base interactions energy: -290.572 where: short stacking energy: -139.061 Base-Backbone interact. energy: -0.740 local terms energy: -165.944361 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -28.493 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: 189 Temperature: 1.200000 Total energy: -423.914129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.914129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.969190 (E_RNA) where: Base-Base interactions energy: -283.058 where: short stacking energy: -125.540 Base-Backbone interact. energy: 0.185 local terms energy: -141.096428 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -25.522 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: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -401.121254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.121254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.190300 (E_RNA) where: Base-Base interactions energy: -255.811 where: short stacking energy: -125.778 Base-Backbone interact. energy: 0.688 local terms energy: -146.066947 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -24.334 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: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -367.038494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.038494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.508009 (E_RNA) where: Base-Base interactions energy: -225.404 where: short stacking energy: -106.841 Base-Backbone interact. energy: 0.039 local terms energy: -142.143025 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -19.433 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: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -341.958763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.958763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.102765 (E_RNA) where: Base-Base interactions energy: -219.038 where: short stacking energy: -102.028 Base-Backbone interact. energy: -0.444 local terms energy: -122.621169 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -19.646 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: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -694.398247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.398247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.851049 (E_RNA) where: Base-Base interactions energy: -480.234 where: short stacking energy: -238.711 Base-Backbone interact. energy: 0.105 local terms energy: -214.721724 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -70.107 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: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -676.065909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.065909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.197286 (E_RNA) where: Base-Base interactions energy: -450.669 where: short stacking energy: -225.172 Base-Backbone interact. energy: -0.226 local terms energy: -225.302413 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -63.342 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: 190 Temperature: 1.000000 Total energy: -621.316228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.316228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.385614 (E_RNA) where: Base-Base interactions energy: -418.727 where: short stacking energy: -201.049 Base-Backbone interact. energy: 0.061 local terms energy: -202.718897 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -58.806 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: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -613.719371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.719371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.757977 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -200.119 Base-Backbone interact. energy: -0.617 local terms energy: -189.012752 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.836 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: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -522.679409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.679409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.826862 (E_RNA) where: Base-Base interactions energy: -338.752 where: short stacking energy: -178.402 Base-Backbone interact. energy: -0.097 local terms energy: -183.978464 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -468.975496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.975496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.107691 (E_RNA) where: Base-Base interactions energy: -309.427 where: short stacking energy: -147.877 Base-Backbone interact. energy: -0.704 local terms energy: -158.976536 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -469.688738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.688738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.895079 (E_RNA) where: Base-Base interactions energy: -306.861 where: short stacking energy: -147.269 Base-Backbone interact. energy: 1.744 local terms energy: -164.777716 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -33.660 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: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -398.295579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.295579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.874230 (E_RNA) where: Base-Base interactions energy: -242.549 where: short stacking energy: -125.292 Base-Backbone interact. energy: -0.200 local terms energy: -156.124591 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -14.373 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -347.127587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.127587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.305908 (E_RNA) where: Base-Base interactions energy: -221.210 where: short stacking energy: -102.664 Base-Backbone interact. energy: -0.658 local terms energy: -125.437582 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -20.023 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: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -342.441068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.441068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.441068 (E_RNA) where: Base-Base interactions energy: -207.272 where: short stacking energy: -107.314 Base-Backbone interact. energy: 0.848 local terms energy: -136.016851 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -20.051 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: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -681.533996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.533996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.730034 (E_RNA) where: Base-Base interactions energy: -460.093 where: short stacking energy: -226.550 Base-Backbone interact. energy: 0.561 local terms energy: -222.197308 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -67.258 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: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -676.828750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.828750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.083823 (E_RNA) where: Base-Base interactions energy: -457.179 where: short stacking energy: -215.004 Base-Backbone interact. energy: -0.145 local terms energy: -219.759205 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -65.439 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -626.908971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.908971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.983707 (E_RNA) where: Base-Base interactions energy: -420.669 where: short stacking energy: -201.708 Base-Backbone interact. energy: -0.196 local terms energy: -206.118803 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -618.877948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.877948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.147580 (E_RNA) where: Base-Base interactions energy: -432.182 where: short stacking energy: -202.645 Base-Backbone interact. energy: -0.356 local terms energy: -186.608763 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -55.514 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: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -535.976631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.976631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.365368 (E_RNA) where: Base-Base interactions energy: -331.588 where: short stacking energy: -175.350 Base-Backbone interact. energy: -0.008 local terms energy: -204.768797 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -49.742 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -475.664306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.664306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.908152 (E_RNA) where: Base-Base interactions energy: -308.448 where: short stacking energy: -163.734 Base-Backbone interact. energy: 0.650 local terms energy: -168.110227 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -38.461 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: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -474.058418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.058418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.450895 (E_RNA) where: Base-Base interactions energy: -304.605 where: short stacking energy: -156.973 Base-Backbone interact. energy: -0.416 local terms energy: -169.429873 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -35.084 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: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -405.310314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.310314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.431710 (E_RNA) where: Base-Base interactions energy: -243.583 where: short stacking energy: -111.471 Base-Backbone interact. energy: -0.662 local terms energy: -161.186231 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -30.392 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: 191 Temperature: 1.300000 Total energy: -388.788693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.788693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.943513 (E_RNA) where: Base-Base interactions energy: -240.997 where: short stacking energy: -111.419 Base-Backbone interact. energy: -1.092 local terms energy: -146.854005 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -329.836891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.836891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.173198 (E_RNA) where: Base-Base interactions energy: -198.900 where: short stacking energy: -99.168 Base-Backbone interact. energy: -1.140 local terms energy: -130.134039 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -36.684 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -12.234 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: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -690.971156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.971156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.989384 (E_RNA) where: Base-Base interactions energy: -468.274 where: short stacking energy: -224.065 Base-Backbone interact. energy: -0.138 local terms energy: -222.576644 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -71.234 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -646.215601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.215601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.406120 (E_RNA) where: Base-Base interactions energy: -437.333 where: short stacking energy: -195.953 Base-Backbone interact. energy: -0.665 local terms energy: -208.407741 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -56.450 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -640.231105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.231105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.592605 (E_RNA) where: Base-Base interactions energy: -439.382 where: short stacking energy: -206.004 Base-Backbone interact. energy: -0.485 local terms energy: -200.726053 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -53.776 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -612.535585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.535585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.631667 (E_RNA) where: Base-Base interactions energy: -408.697 where: short stacking energy: -187.654 Base-Backbone interact. energy: -0.445 local terms energy: -203.488941 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -53.599 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -544.199023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.199023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.638286 (E_RNA) where: Base-Base interactions energy: -357.347 where: short stacking energy: -180.898 Base-Backbone interact. energy: -0.102 local terms energy: -187.189538 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -55.617 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -461.550909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.550909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.754780 (E_RNA) where: Base-Base interactions energy: -296.803 where: short stacking energy: -139.459 Base-Backbone interact. energy: -0.578 local terms energy: -164.373883 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -20.117 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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -470.524909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.524909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.739589 (E_RNA) where: Base-Base interactions energy: -303.266 where: short stacking energy: -149.687 Base-Backbone interact. energy: -0.215 local terms energy: -167.258772 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -37.762 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -36.754 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: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -394.639503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.639503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.728297 (E_RNA) where: Base-Base interactions energy: -234.826 where: short stacking energy: -126.849 Base-Backbone interact. energy: -0.437 local terms energy: -159.465610 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -26.923 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: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -370.196300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.196300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.404842 (E_RNA) where: Base-Base interactions energy: -221.903 where: short stacking energy: -117.270 Base-Backbone interact. energy: -0.175 local terms energy: -148.327072 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -340.260765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.260765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.388704 (E_RNA) where: Base-Base interactions energy: -216.339 where: short stacking energy: -111.790 Base-Backbone interact. energy: 0.054 local terms energy: -124.103507 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -16.941 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: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -689.079855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.079855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.186100 (E_RNA) where: Base-Base interactions energy: -464.723 where: short stacking energy: -230.542 Base-Backbone interact. energy: -0.302 local terms energy: -224.160603 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -66.270 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -651.827335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.827335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.137615 (E_RNA) where: Base-Base interactions energy: -435.638 where: short stacking energy: -200.865 Base-Backbone interact. energy: -0.311 local terms energy: -216.188432 where: bonds (distance) C4'-P energy: -38.956 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -56.584 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: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -621.778657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.778657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.142040 (E_RNA) where: Base-Base interactions energy: -422.816 where: short stacking energy: -202.694 Base-Backbone interact. energy: -0.215 local terms energy: -199.111674 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -52.490 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: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -558.842786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.842786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.055628 (E_RNA) where: Base-Base interactions energy: -362.396 where: short stacking energy: -176.647 Base-Backbone interact. energy: -1.381 local terms energy: -195.278344 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -614.632640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.632640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.862923 (E_RNA) where: Base-Base interactions energy: -416.539 where: short stacking energy: -190.737 Base-Backbone interact. energy: -0.824 local terms energy: -197.500591 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -57.042 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -519.721915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.721915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.133433 (E_RNA) where: Base-Base interactions energy: -365.878 where: short stacking energy: -164.598 Base-Backbone interact. energy: 2.359 local terms energy: -156.614432 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -465.659368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.659368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.659368 (E_RNA) where: Base-Base interactions energy: -309.498 where: short stacking energy: -155.417 Base-Backbone interact. energy: -1.198 local terms energy: -154.963523 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -33.466 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: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -358.970362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.970362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.112559 (E_RNA) where: Base-Base interactions energy: -222.097 where: short stacking energy: -121.038 Base-Backbone interact. energy: -0.562 local terms energy: -136.454287 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -349.308785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.308785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.434969 (E_RNA) where: Base-Base interactions energy: -205.862 where: short stacking energy: -110.096 Base-Backbone interact. energy: 2.081 local terms energy: -145.653734 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -370.327897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.327897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.505824 (E_RNA) where: Base-Base interactions energy: -228.282 where: short stacking energy: -111.029 Base-Backbone interact. energy: 1.679 local terms energy: -143.903144 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -28.998 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: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -691.018203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.018203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.233794 (E_RNA) where: Base-Base interactions energy: -460.394 where: short stacking energy: -221.363 Base-Backbone interact. energy: -0.321 local terms energy: -230.518772 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -70.102 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: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -643.281886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.281886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.518728 (E_RNA) where: Base-Base interactions energy: -417.956 where: short stacking energy: -198.864 Base-Backbone interact. energy: 0.288 local terms energy: -225.850448 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -58.456 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -635.267966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.267966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.299918 (E_RNA) where: Base-Base interactions energy: -441.507 where: short stacking energy: -202.547 Base-Backbone interact. energy: -0.021 local terms energy: -193.771564 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -53.584 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -544.465955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.465955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.683538 (E_RNA) where: Base-Base interactions energy: -353.561 where: short stacking energy: -176.610 Base-Backbone interact. energy: -0.544 local terms energy: -190.578661 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -580.546074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.546074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.548430 (E_RNA) where: Base-Base interactions energy: -399.285 where: short stacking energy: -174.310 Base-Backbone interact. energy: 1.724 local terms energy: -182.987430 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -555.114568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.114568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.249477 (E_RNA) where: Base-Base interactions energy: -368.923 where: short stacking energy: -155.690 Base-Backbone interact. energy: 1.657 local terms energy: -187.983114 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -428.885248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.885248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.080915 (E_RNA) where: Base-Base interactions energy: -274.208 where: short stacking energy: -145.405 Base-Backbone interact. energy: -0.679 local terms energy: -154.194659 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -397.775587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.775587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.896768 (E_RNA) where: Base-Base interactions energy: -250.005 where: short stacking energy: -131.564 Base-Backbone interact. energy: -0.379 local terms energy: -147.513219 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -29.477 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: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -395.050740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.050740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.095837 (E_RNA) where: Base-Base interactions energy: -235.672 where: short stacking energy: -126.970 Base-Backbone interact. energy: -0.319 local terms energy: -159.105100 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -29.571 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: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -344.633069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.633069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.700023 (E_RNA) where: Base-Base interactions energy: -210.524 where: short stacking energy: -116.806 Base-Backbone interact. energy: 0.231 local terms energy: -134.406966 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -22.768 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -706.853401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.853401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.927889 (E_RNA) where: Base-Base interactions energy: -476.033 where: short stacking energy: -233.764 Base-Backbone interact. energy: -1.093 local terms energy: -229.801593 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -65.154 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -642.201181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.201181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.317557 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -191.194 Base-Backbone interact. energy: -0.716 local terms energy: -212.276036 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -620.692002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.692002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.868565 (E_RNA) where: Base-Base interactions energy: -423.245 where: short stacking energy: -202.621 Base-Backbone interact. energy: -0.316 local terms energy: -197.307763 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -53.055 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -614.427681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.427681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.456264 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -189.053 Base-Backbone interact. energy: -0.918 local terms energy: -194.212738 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -44.480 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -54.239 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: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -536.372780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.372780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.447824 (E_RNA) where: Base-Base interactions energy: -344.190 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.136 local terms energy: -192.121498 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -41.077 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -45.988 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: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -541.300920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.300920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.438020 (E_RNA) where: Base-Base interactions energy: -361.331 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.222 local terms energy: -179.884595 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -43.104 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: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -435.080144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.080144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.289579 (E_RNA) where: Base-Base interactions energy: -276.318 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.315 local terms energy: -158.656983 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -34.153 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: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -376.100181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.100181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.585268 (E_RNA) where: Base-Base interactions energy: -214.509 where: short stacking energy: -121.179 Base-Backbone interact. energy: -0.820 local terms energy: -161.256680 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -28.020 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: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -355.086919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.086919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.351647 (E_RNA) where: Base-Base interactions energy: -212.774 where: short stacking energy: -105.532 Base-Backbone interact. energy: 2.654 local terms energy: -145.232341 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -332.809327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.809327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.842964 (E_RNA) where: Base-Base interactions energy: -195.573 where: short stacking energy: -106.962 Base-Backbone interact. energy: -1.200 local terms energy: -136.069461 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -13.136 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -708.231511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.231511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.349176 (E_RNA) where: Base-Base interactions energy: -474.122 where: short stacking energy: -236.975 Base-Backbone interact. energy: -0.248 local terms energy: -233.979581 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -70.024 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: 196 Temperature: 0.950000 Total energy: -650.016264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.016264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.127084 (E_RNA) where: Base-Base interactions energy: -427.477 where: short stacking energy: -211.760 Base-Backbone interact. energy: -0.506 local terms energy: -222.144551 where: bonds (distance) C4'-P energy: -43.502 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -65.297 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -603.293735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.293735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.798389 (E_RNA) where: Base-Base interactions energy: -408.762 where: short stacking energy: -201.920 Base-Backbone interact. energy: 0.477 local terms energy: -195.513380 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -58.117 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: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -613.461466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.461466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.597636 (E_RNA) where: Base-Base interactions energy: -411.952 where: short stacking energy: -187.814 Base-Backbone interact. energy: -0.255 local terms energy: -201.390330 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -53.971 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: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -584.775263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.775263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.883939 (E_RNA) where: Base-Base interactions energy: -392.866 where: short stacking energy: -173.623 Base-Backbone interact. energy: 0.378 local terms energy: -192.395544 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -529.887419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.887419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.777819 (E_RNA) where: Base-Base interactions energy: -351.300 where: short stacking energy: -168.071 Base-Backbone interact. energy: 2.196 local terms energy: -181.673700 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -373.151055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.151055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.221470 (E_RNA) where: Base-Base interactions energy: -234.672 where: short stacking energy: -111.164 Base-Backbone interact. energy: -0.080 local terms energy: -138.469041 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -402.471628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.471628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.523572 (E_RNA) where: Base-Base interactions energy: -253.085 where: short stacking energy: -117.949 Base-Backbone interact. energy: -0.378 local terms energy: -149.060516 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -19.672 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: 196 Temperature: 1.300000 Total energy: -340.336254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.336254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.336254 (E_RNA) where: Base-Base interactions energy: -192.743 where: short stacking energy: -93.131 Base-Backbone interact. energy: -0.993 local terms energy: -146.601090 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -11.326 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: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -347.210205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.210205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.723161 (E_RNA) where: Base-Base interactions energy: -209.112 where: short stacking energy: -107.414 Base-Backbone interact. energy: -0.528 local terms energy: -138.083129 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -691.589910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.589910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.645626 (E_RNA) where: Base-Base interactions energy: -484.418 where: short stacking energy: -219.274 Base-Backbone interact. energy: -0.256 local terms energy: -206.971580 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -59.541 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -637.106410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.106410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.225519 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -196.113 Base-Backbone interact. energy: -2.416 local terms energy: -204.909448 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -37.757 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -55.961 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: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -625.192870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.192870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.430704 (E_RNA) where: Base-Base interactions energy: -412.075 where: short stacking energy: -197.019 Base-Backbone interact. energy: -0.579 local terms energy: -212.777441 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -622.338842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.338842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.436778 (E_RNA) where: Base-Base interactions energy: -415.542 where: short stacking energy: -197.577 Base-Backbone interact. energy: 0.336 local terms energy: -207.230487 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -57.628 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -569.349929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.349929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.633344 (E_RNA) where: Base-Base interactions energy: -388.569 where: short stacking energy: -183.712 Base-Backbone interact. energy: 0.827 local terms energy: -181.891739 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -493.064260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.064260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.158723 (E_RNA) where: Base-Base interactions energy: -314.551 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.430 local terms energy: -178.176994 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -40.891 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -387.977165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.977165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.519419 (E_RNA) where: Base-Base interactions energy: -240.034 where: short stacking energy: -124.643 Base-Backbone interact. energy: -0.765 local terms energy: -147.721116 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -15.086 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: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -402.484203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.484203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.096501 (E_RNA) where: Base-Base interactions energy: -242.145 where: short stacking energy: -119.877 Base-Backbone interact. energy: -0.255 local terms energy: -160.695730 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -361.607601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.607601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.703323 (E_RNA) where: Base-Base interactions energy: -217.375 where: short stacking energy: -108.767 Base-Backbone interact. energy: 1.254 local terms energy: -145.582438 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -331.000763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.000763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.000763 (E_RNA) where: Base-Base interactions energy: -199.995 where: short stacking energy: -99.779 Base-Backbone interact. energy: -0.515 local terms energy: -130.490614 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -17.206 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: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -700.938331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.938331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.978909 (E_RNA) where: Base-Base interactions energy: -470.547 where: short stacking energy: -231.803 Base-Backbone interact. energy: 1.402 local terms energy: -231.834317 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -69.666 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: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -649.241314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.241314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.296276 (E_RNA) where: Base-Base interactions energy: -439.433 where: short stacking energy: -198.170 Base-Backbone interact. energy: -1.086 local terms energy: -208.777433 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -59.843 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -626.924487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.924487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.164300 (E_RNA) where: Base-Base interactions energy: -421.908 where: short stacking energy: -210.042 Base-Backbone interact. energy: -0.602 local terms energy: -204.654991 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -55.869 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: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -629.419237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.419237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.586296 (E_RNA) where: Base-Base interactions energy: -406.265 where: short stacking energy: -203.172 Base-Backbone interact. energy: -0.338 local terms energy: -222.982533 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -61.305 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -576.695708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.695708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.796430 (E_RNA) where: Base-Base interactions energy: -391.869 where: short stacking energy: -179.937 Base-Backbone interact. energy: -1.096 local terms energy: -183.831247 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.027 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: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -504.741621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.741621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.833298 (E_RNA) where: Base-Base interactions energy: -324.328 where: short stacking energy: -145.016 Base-Backbone interact. energy: -1.327 local terms energy: -179.178877 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -35.859 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: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -396.278174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.278174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.866698 (E_RNA) where: Base-Base interactions energy: -233.637 where: short stacking energy: -122.866 Base-Backbone interact. energy: 1.238 local terms energy: -164.467763 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -28.769 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: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -381.372119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.372119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.598302 (E_RNA) where: Base-Base interactions energy: -224.163 where: short stacking energy: -116.551 Base-Backbone interact. energy: -0.036 local terms energy: -157.399431 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -368.113286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.113286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.342711 (E_RNA) where: Base-Base interactions energy: -215.316 where: short stacking energy: -110.954 Base-Backbone interact. energy: -0.023 local terms energy: -153.004137 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -29.269 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: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -324.751475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.751475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.928097 (E_RNA) where: Base-Base interactions energy: -197.144 where: short stacking energy: -95.426 Base-Backbone interact. energy: -0.043 local terms energy: -127.741207 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -14.316 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: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -698.708559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.708559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.930991 (E_RNA) where: Base-Base interactions energy: -467.266 where: short stacking energy: -226.821 Base-Backbone interact. energy: -0.268 local terms energy: -231.396133 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -68.885 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: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -626.034956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.034956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.314419 (E_RNA) where: Base-Base interactions energy: -414.237 where: short stacking energy: -191.439 Base-Backbone interact. energy: -0.519 local terms energy: -211.557789 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -53.272 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: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -625.151052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.151052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.157588 (E_RNA) where: Base-Base interactions energy: -410.250 where: short stacking energy: -183.899 Base-Backbone interact. energy: -0.812 local terms energy: -214.094805 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -57.830 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -611.415636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.415636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.984278 (E_RNA) where: Base-Base interactions energy: -410.349 where: short stacking energy: -191.135 Base-Backbone interact. energy: -0.279 local terms energy: -201.356663 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -46.625 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: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -571.837670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.837670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.266178 (E_RNA) where: Base-Base interactions energy: -396.067 where: short stacking energy: -177.649 Base-Backbone interact. energy: -0.905 local terms energy: -175.294266 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -44.914 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: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -515.975795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.975795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.195147 (E_RNA) where: Base-Base interactions energy: -338.989 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.293 local terms energy: -176.913897 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -37.573 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: 199 Temperature: 1.200000 Total energy: -410.049360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.049360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.118804 (E_RNA) where: Base-Base interactions energy: -243.461 where: short stacking energy: -140.980 Base-Backbone interact. energy: 2.852 local terms energy: -169.509649 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -397.136109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.136109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.266357 (E_RNA) where: Base-Base interactions energy: -235.230 where: short stacking energy: -125.849 Base-Backbone interact. energy: -0.893 local terms energy: -161.142542 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -27.625 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: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -369.067908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.067908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.116884 (E_RNA) where: Base-Base interactions energy: -226.671 where: short stacking energy: -117.803 Base-Backbone interact. energy: 0.857 local terms energy: -143.303677 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -25.345 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: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -340.969165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.969165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.180386 (E_RNA) where: Base-Base interactions energy: -198.383 where: short stacking energy: -109.327 Base-Backbone interact. energy: -0.628 local terms energy: -142.169842 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -29.274 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -701.109819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.109819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.561106 (E_RNA) where: Base-Base interactions energy: -471.485 where: short stacking energy: -229.768 Base-Backbone interact. energy: 0.075 local terms energy: -230.151085 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -70.643 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: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -619.907800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.907800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.117123 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -202.002 Base-Backbone interact. energy: 1.582 local terms energy: -193.681619 where: bonds (distance) C4'-P energy: -31.873 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -48.608 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: 200 Temperature: 1.000000 Total energy: -629.834242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.834242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.912686 (E_RNA) where: Base-Base interactions energy: -423.376 where: short stacking energy: -201.965 Base-Backbone interact. energy: 0.977 local terms energy: -207.514043 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -57.867 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -607.845420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.845420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.873108 (E_RNA) where: Base-Base interactions energy: -405.226 where: short stacking energy: -186.971 Base-Backbone interact. energy: -1.469 local terms energy: -201.177407 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -57.114 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: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -553.584997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.584997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.891993 (E_RNA) where: Base-Base interactions energy: -365.180 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.624 local terms energy: -188.088615 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -39.959 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -491.140249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.140249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.273891 (E_RNA) where: Base-Base interactions energy: -307.853 where: short stacking energy: -160.610 Base-Backbone interact. energy: -0.892 local terms energy: -182.528665 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -376.574739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.574739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.877054 (E_RNA) where: Base-Base interactions energy: -222.326 where: short stacking energy: -121.757 Base-Backbone interact. energy: 0.418 local terms energy: -154.969087 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -26.620 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: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -361.530306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.530306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.632749 (E_RNA) where: Base-Base interactions energy: -211.040 where: short stacking energy: -115.810 Base-Backbone interact. energy: 0.576 local terms energy: -151.168742 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -38.430 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -364.601199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.601199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.677976 (E_RNA) where: Base-Base interactions energy: -216.848 where: short stacking energy: -125.088 Base-Backbone interact. energy: -0.571 local terms energy: -147.259095 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -39.813 flat angles C4'-P-C4' energy: -37.092 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -23.657 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: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -361.426391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.426391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.478880 (E_RNA) where: Base-Base interactions energy: -218.046 where: short stacking energy: -118.668 Base-Backbone interact. energy: -0.647 local terms energy: -142.786717 where: bonds (distance) C4'-P energy: -34.514 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -37.299 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -11.792 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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -685.731762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.731762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.886009 (E_RNA) where: Base-Base interactions energy: -462.828 where: short stacking energy: -215.737 Base-Backbone interact. energy: -0.256 local terms energy: -222.801400 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -65.342 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -645.191520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.191520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.508630 (E_RNA) where: Base-Base interactions energy: -427.763 where: short stacking energy: -190.485 Base-Backbone interact. energy: -0.627 local terms energy: -217.118229 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -48.716 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -631.179300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.179300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.265204 (E_RNA) where: Base-Base interactions energy: -440.604 where: short stacking energy: -213.496 Base-Backbone interact. energy: -0.587 local terms energy: -190.075033 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -57.932 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -584.569285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.569285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.629309 (E_RNA) where: Base-Base interactions energy: -402.606 where: short stacking energy: -179.059 Base-Backbone interact. energy: 1.452 local terms energy: -183.475408 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -29.277 tors. eta vs tors. theta energy: -44.612 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: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -608.742755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.742755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.818376 (E_RNA) where: Base-Base interactions energy: -404.217 where: short stacking energy: -187.249 Base-Backbone interact. energy: -0.684 local terms energy: -203.916702 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -52.550 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: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -472.961043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.961043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.188799 (E_RNA) where: Base-Base interactions energy: -303.684 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.732 local terms energy: -168.772807 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -39.972 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -410.314984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.314984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.450205 (E_RNA) where: Base-Base interactions energy: -249.879 where: short stacking energy: -142.880 Base-Backbone interact. energy: -0.500 local terms energy: -160.070930 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -33.879 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: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -366.794999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.794999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.853882 (E_RNA) where: Base-Base interactions energy: -220.172 where: short stacking energy: -115.835 Base-Backbone interact. energy: 0.550 local terms energy: -147.232019 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -18.214 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -358.035601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.035601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.376259 (E_RNA) where: Base-Base interactions energy: -217.773 where: short stacking energy: -105.298 Base-Backbone interact. energy: -0.409 local terms energy: -140.194211 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -19.442 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: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -325.647589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.647589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.815318 (E_RNA) where: Base-Base interactions energy: -209.791 where: short stacking energy: -106.892 Base-Backbone interact. energy: -0.811 local terms energy: -115.213335 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -9.125 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -679.353168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.353168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.356051 (E_RNA) where: Base-Base interactions energy: -454.210 where: short stacking energy: -222.508 Base-Backbone interact. energy: 0.290 local terms energy: -225.435627 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -64.953 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: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -637.974979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.974979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.329959 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -201.425 Base-Backbone interact. energy: -0.688 local terms energy: -213.380681 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -622.592907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.592907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.694865 (E_RNA) where: Base-Base interactions energy: -427.257 where: short stacking energy: -205.863 Base-Backbone interact. energy: -0.368 local terms energy: -195.069847 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -58.017 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -599.954474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.954474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.971147 (E_RNA) where: Base-Base interactions energy: -401.752 where: short stacking energy: -175.370 Base-Backbone interact. energy: -1.672 local terms energy: -196.546700 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -44.292 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: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -554.143448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.485874 (E_RNA) where: Base-Base interactions energy: -383.080 where: short stacking energy: -179.311 Base-Backbone interact. energy: 1.543 local terms energy: -172.948570 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -32.562 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: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -490.167525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.167525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.624386 (E_RNA) where: Base-Base interactions energy: -321.668 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.416 local terms energy: -168.540595 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -31.440 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: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -411.300483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.300483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.337266 (E_RNA) where: Base-Base interactions energy: -251.867 where: short stacking energy: -122.418 Base-Backbone interact. energy: -0.044 local terms energy: -159.426272 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -366.048132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.048132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.359809 (E_RNA) where: Base-Base interactions energy: -218.339 where: short stacking energy: -116.845 Base-Backbone interact. energy: -0.380 local terms energy: -147.640851 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -20.628 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -396.638398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.638398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.983073 (E_RNA) where: Base-Base interactions energy: -238.632 where: short stacking energy: -101.145 Base-Backbone interact. energy: -1.651 local terms energy: -156.700098 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -328.582679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.582679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.736956 (E_RNA) where: Base-Base interactions energy: -196.432 where: short stacking energy: -97.620 Base-Backbone interact. energy: -0.497 local terms energy: -131.807857 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -14.926 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -677.729742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.729742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.793616 (E_RNA) where: Base-Base interactions energy: -447.381 where: short stacking energy: -219.518 Base-Backbone interact. energy: -0.699 local terms energy: -229.713951 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -69.001 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -636.767357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.767357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.804538 (E_RNA) where: Base-Base interactions energy: -421.796 where: short stacking energy: -203.491 Base-Backbone interact. energy: -0.864 local terms energy: -214.145042 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -40.510 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -57.508 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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -628.064454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.064454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.210560 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -206.194 Base-Backbone interact. energy: -0.353 local terms energy: -205.118149 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -595.143884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.143884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.259883 (E_RNA) where: Base-Base interactions energy: -421.129 where: short stacking energy: -182.016 Base-Backbone interact. energy: -0.166 local terms energy: -173.964692 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -40.581 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: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -558.889781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.889781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.162455 (E_RNA) where: Base-Base interactions energy: -379.638 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.313 local terms energy: -179.211437 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -505.056936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.056936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.065053 (E_RNA) where: Base-Base interactions energy: -327.322 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.754 local terms energy: -176.989646 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -41.529 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -413.413451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.413451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.472588 (E_RNA) where: Base-Base interactions energy: -261.197 where: short stacking energy: -141.978 Base-Backbone interact. energy: -0.180 local terms energy: -152.094851 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -392.797393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.797393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.860427 (E_RNA) where: Base-Base interactions energy: -250.952 where: short stacking energy: -125.238 Base-Backbone interact. energy: -1.617 local terms energy: -140.291344 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -372.167272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.167272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.212331 (E_RNA) where: Base-Base interactions energy: -224.781 where: short stacking energy: -124.978 Base-Backbone interact. energy: 0.329 local terms energy: -147.760329 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -22.739 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: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -340.548792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.548792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.686751 (E_RNA) where: Base-Base interactions energy: -199.187 where: short stacking energy: -101.553 Base-Backbone interact. energy: -0.005 local terms energy: -141.494799 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -22.469 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: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -693.847813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.847813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.013155 (E_RNA) where: Base-Base interactions energy: -474.148 where: short stacking energy: -228.463 Base-Backbone interact. energy: -0.136 local terms energy: -219.728635 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -65.287 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -629.732076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.732076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.262580 (E_RNA) where: Base-Base interactions energy: -431.983 where: short stacking energy: -189.646 Base-Backbone interact. energy: 3.051 local terms energy: -201.330322 where: bonds (distance) C4'-P energy: -38.740 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -43.875 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: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -602.737276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.737276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.821453 (E_RNA) where: Base-Base interactions energy: -401.088 where: short stacking energy: -192.058 Base-Backbone interact. energy: -0.439 local terms energy: -201.294288 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -51.990 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: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -596.966562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.966562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.138461 (E_RNA) where: Base-Base interactions energy: -406.412 where: short stacking energy: -187.433 Base-Backbone interact. energy: 0.521 local terms energy: -191.248278 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -52.331 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: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -580.968994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.968994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.146991 (E_RNA) where: Base-Base interactions energy: -393.518 where: short stacking energy: -168.257 Base-Backbone interact. energy: -1.092 local terms energy: -186.537461 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -499.004479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.004479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.310510 (E_RNA) where: Base-Base interactions energy: -326.399 where: short stacking energy: -145.441 Base-Backbone interact. energy: 0.647 local terms energy: -173.558300 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -399.884930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.884930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.971152 (E_RNA) where: Base-Base interactions energy: -229.498 where: short stacking energy: -120.232 Base-Backbone interact. energy: -0.178 local terms energy: -170.294646 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -33.486 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: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -380.840851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.840851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.840851 (E_RNA) where: Base-Base interactions energy: -238.443 where: short stacking energy: -127.489 Base-Backbone interact. energy: -0.640 local terms energy: -141.758343 where: bonds (distance) C4'-P energy: -31.349 bonds (distance) P-C4' energy: -34.350 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -23.727 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: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -343.707118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.707118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.796337 (E_RNA) where: Base-Base interactions energy: -198.069 where: short stacking energy: -104.385 Base-Backbone interact. energy: -1.168 local terms energy: -144.559146 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -20.000 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: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -342.060475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.060475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.517592 (E_RNA) where: Base-Base interactions energy: -196.751 where: short stacking energy: -104.342 Base-Backbone interact. energy: -1.177 local terms energy: -144.589502 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -23.584 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: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -690.759095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.759095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.122550 (E_RNA) where: Base-Base interactions energy: -460.455 where: short stacking energy: -220.105 Base-Backbone interact. energy: 0.144 local terms energy: -230.811636 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -67.329 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -638.649162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.649162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.881082 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -201.322 Base-Backbone interact. energy: -1.068 local terms energy: -212.697870 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -631.635358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.635358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.822497 (E_RNA) where: Base-Base interactions energy: -421.115 where: short stacking energy: -213.193 Base-Backbone interact. energy: -0.226 local terms energy: -210.481264 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -59.975 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -604.167143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.167143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.285470 (E_RNA) where: Base-Base interactions energy: -409.129 where: short stacking energy: -194.754 Base-Backbone interact. energy: -0.365 local terms energy: -194.791344 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -51.289 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: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -590.812654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.812654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.178171 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -194.739 Base-Backbone interact. energy: -2.395 local terms energy: -179.065704 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -52.979 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: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -512.303021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.303021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.530756 (E_RNA) where: Base-Base interactions energy: -323.581 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.258 local terms energy: -188.692685 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -393.374274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.374274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.410038 (E_RNA) where: Base-Base interactions energy: -223.322 where: short stacking energy: -112.376 Base-Backbone interact. energy: 1.339 local terms energy: -171.427696 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -35.533 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: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -369.352605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.352605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.575541 (E_RNA) where: Base-Base interactions energy: -213.608 where: short stacking energy: -122.075 Base-Backbone interact. energy: 0.687 local terms energy: -156.654651 where: bonds (distance) C4'-P energy: -36.753 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -27.149 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: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -336.203593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.203593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.775682 (E_RNA) where: Base-Base interactions energy: -192.912 where: short stacking energy: -102.933 Base-Backbone interact. energy: 0.150 local terms energy: -144.013717 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -13.254 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -351.777353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.777353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.833143 (E_RNA) where: Base-Base interactions energy: -216.493 where: short stacking energy: -110.315 Base-Backbone interact. energy: 1.991 local terms energy: -137.330923 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -20.983 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: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -692.282813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.282813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.299459 (E_RNA) where: Base-Base interactions energy: -458.214 where: short stacking energy: -220.391 Base-Backbone interact. energy: -0.550 local terms energy: -233.534976 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -66.319 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -652.336777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.336777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.419838 (E_RNA) where: Base-Base interactions energy: -439.389 where: short stacking energy: -204.771 Base-Backbone interact. energy: -0.742 local terms energy: -212.289003 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -58.251 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -634.483497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.483497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.570853 (E_RNA) where: Base-Base interactions energy: -430.180 where: short stacking energy: -189.563 Base-Backbone interact. energy: -2.143 local terms energy: -202.247836 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -55.427 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -578.148902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.148902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.162814 (E_RNA) where: Base-Base interactions energy: -385.884 where: short stacking energy: -179.743 Base-Backbone interact. energy: -0.517 local terms energy: -191.761848 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -612.427553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.427553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.667465 (E_RNA) where: Base-Base interactions energy: -419.949 where: short stacking energy: -207.434 Base-Backbone interact. energy: 0.267 local terms energy: -192.985266 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -54.078 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -506.941956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.941956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.117674 (E_RNA) where: Base-Base interactions energy: -331.060 where: short stacking energy: -152.231 Base-Backbone interact. energy: 2.360 local terms energy: -178.417312 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -38.462 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -420.061120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.061120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.214403 (E_RNA) where: Base-Base interactions energy: -272.577 where: short stacking energy: -147.106 Base-Backbone interact. energy: -0.393 local terms energy: -147.245287 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -28.425 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: 206 Temperature: 1.250000 Total energy: -371.402523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.402523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.535640 (E_RNA) where: Base-Base interactions energy: -217.488 where: short stacking energy: -113.649 Base-Backbone interact. energy: -1.206 local terms energy: -152.841352 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -362.379463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.379463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.546105 (E_RNA) where: Base-Base interactions energy: -205.909 where: short stacking energy: -123.158 Base-Backbone interact. energy: 0.974 local terms energy: -157.611435 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -333.557835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.557835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.563916 (E_RNA) where: Base-Base interactions energy: -199.724 where: short stacking energy: -104.810 Base-Backbone interact. energy: -0.486 local terms energy: -133.353459 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -19.449 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -673.520716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.520716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.536261 (E_RNA) where: Base-Base interactions energy: -455.021 where: short stacking energy: -211.068 Base-Backbone interact. energy: -0.748 local terms energy: -217.767018 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -66.030 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -647.488191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.488191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.654250 (E_RNA) where: Base-Base interactions energy: -435.051 where: short stacking energy: -191.577 Base-Backbone interact. energy: -0.116 local terms energy: -212.487582 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -49.147 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: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -636.144123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.144123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.144123 (E_RNA) where: Base-Base interactions energy: -434.592 where: short stacking energy: -207.231 Base-Backbone interact. energy: 0.018 local terms energy: -201.569595 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -55.189 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: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -603.650673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.650673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.799176 (E_RNA) where: Base-Base interactions energy: -390.934 where: short stacking energy: -180.711 Base-Backbone interact. energy: 0.334 local terms energy: -213.199282 where: bonds (distance) C4'-P energy: -42.297 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -50.061 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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -570.401447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.401447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.843647 (E_RNA) where: Base-Base interactions energy: -396.318 where: short stacking energy: -176.395 Base-Backbone interact. energy: -0.654 local terms energy: -173.870747 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -44.327 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: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -500.576346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.576346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.651627 (E_RNA) where: Base-Base interactions energy: -334.292 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.557 local terms energy: -165.803328 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -41.226 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: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -412.385973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.385973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.401009 (E_RNA) where: Base-Base interactions energy: -251.250 where: short stacking energy: -137.733 Base-Backbone interact. energy: -0.087 local terms energy: -161.063528 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -394.401164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.401164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.559528 (E_RNA) where: Base-Base interactions energy: -240.860 where: short stacking energy: -132.925 Base-Backbone interact. energy: 0.384 local terms energy: -154.083767 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -35.989 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -27.365 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: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -350.267367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.267367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.622764 (E_RNA) where: Base-Base interactions energy: -202.305 where: short stacking energy: -107.859 Base-Backbone interact. energy: 0.337 local terms energy: -148.655717 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -15.974 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: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -336.412019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.412019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.457078 (E_RNA) where: Base-Base interactions energy: -204.201 where: short stacking energy: -103.280 Base-Backbone interact. energy: -0.067 local terms energy: -132.189317 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -19.295 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: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -664.707243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.707243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.709799 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -224.063 Base-Backbone interact. energy: -0.607 local terms energy: -221.502656 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -65.860 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: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -630.002146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.002146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.030082 (E_RNA) where: Base-Base interactions energy: -430.383 where: short stacking energy: -191.785 Base-Backbone interact. energy: -0.426 local terms energy: -199.221872 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -31.977 tors. eta vs tors. theta energy: -47.515 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: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -628.826738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.826738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.854366 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -204.050 Base-Backbone interact. energy: -0.654 local terms energy: -218.021841 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -63.829 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -614.718015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.718015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.943689 (E_RNA) where: Base-Base interactions energy: -412.839 where: short stacking energy: -184.598 Base-Backbone interact. energy: -0.218 local terms energy: -201.886685 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -49.610 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: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -554.004422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.004422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.325198 (E_RNA) where: Base-Base interactions energy: -400.393 where: short stacking energy: -170.665 Base-Backbone interact. energy: -1.316 local terms energy: -152.616294 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -506.876446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.876446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.288904 (E_RNA) where: Base-Base interactions energy: -335.007 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.568 local terms energy: -171.713567 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -420.443038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.443038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.684241 (E_RNA) where: Base-Base interactions energy: -258.848 where: short stacking energy: -132.809 Base-Backbone interact. energy: -0.279 local terms energy: -161.557321 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -391.809262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.809262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.216272 (E_RNA) where: Base-Base interactions energy: -231.619 where: short stacking energy: -135.742 Base-Backbone interact. energy: -0.645 local terms energy: -159.952454 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -29.321 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: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -372.773334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.773334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.971901 (E_RNA) where: Base-Base interactions energy: -234.685 where: short stacking energy: -125.131 Base-Backbone interact. energy: -0.227 local terms energy: -138.059520 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -32.017 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: 208 Temperature: 1.350000 Total energy: -327.228621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.228621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.450869 (E_RNA) where: Base-Base interactions energy: -202.957 where: short stacking energy: -110.135 Base-Backbone interact. energy: 1.028 local terms energy: -125.522137 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -18.037 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -675.524749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.524749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.750565 (E_RNA) where: Base-Base interactions energy: -453.101 where: short stacking energy: -227.358 Base-Backbone interact. energy: 0.221 local terms energy: -222.870086 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -66.829 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: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -641.769293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.769293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.775946 (E_RNA) where: Base-Base interactions energy: -441.255 where: short stacking energy: -196.187 Base-Backbone interact. energy: -0.355 local terms energy: -200.165851 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -58.077 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: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -629.898356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.898356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.059301 (E_RNA) where: Base-Base interactions energy: -430.097 where: short stacking energy: -188.670 Base-Backbone interact. energy: 0.208 local terms energy: -200.169830 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -54.412 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -587.403451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.403451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.562754 (E_RNA) where: Base-Base interactions energy: -398.084 where: short stacking energy: -187.846 Base-Backbone interact. energy: -0.681 local terms energy: -188.796910 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -48.303 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: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -597.022704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.022704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.076955 (E_RNA) where: Base-Base interactions energy: -409.438 where: short stacking energy: -179.792 Base-Backbone interact. energy: -1.106 local terms energy: -186.532370 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -511.077318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.077318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.175989 (E_RNA) where: Base-Base interactions energy: -318.890 where: short stacking energy: -154.667 Base-Backbone interact. energy: 0.041 local terms energy: -192.327721 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -397.538527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.538527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.603036 (E_RNA) where: Base-Base interactions energy: -241.791 where: short stacking energy: -139.207 Base-Backbone interact. energy: -1.033 local terms energy: -154.779054 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -31.865 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: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -386.415229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.415229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.422900 (E_RNA) where: Base-Base interactions energy: -234.636 where: short stacking energy: -124.634 Base-Backbone interact. energy: 1.648 local terms energy: -153.434744 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -27.101 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: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -351.069575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.069575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.080980 (E_RNA) where: Base-Base interactions energy: -212.052 where: short stacking energy: -97.127 Base-Backbone interact. energy: -0.809 local terms energy: -138.220487 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -25.270 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: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -327.774661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.774661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.438883 (E_RNA) where: Base-Base interactions energy: -188.813 where: short stacking energy: -98.696 Base-Backbone interact. energy: 1.627 local terms energy: -141.253189 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -21.647 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: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -696.197546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.197546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.207907 (E_RNA) where: Base-Base interactions energy: -472.069 where: short stacking energy: -221.366 Base-Backbone interact. energy: -0.052 local terms energy: -224.086329 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -67.108 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -631.532224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.532224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.666521 (E_RNA) where: Base-Base interactions energy: -417.334 where: short stacking energy: -187.645 Base-Backbone interact. energy: -0.483 local terms energy: -213.849278 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -55.501 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -608.863593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.863593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.001451 (E_RNA) where: Base-Base interactions energy: -402.439 where: short stacking energy: -188.467 Base-Backbone interact. energy: -1.083 local terms energy: -205.479481 where: bonds (distance) C4'-P energy: -38.113 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -45.359 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -48.009 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: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -601.745957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.745957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.796148 (E_RNA) where: Base-Base interactions energy: -405.533 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.908 local terms energy: -195.355633 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -49.364 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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -581.626398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.626398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.906624 (E_RNA) where: Base-Base interactions energy: -394.792 where: short stacking energy: -179.629 Base-Backbone interact. energy: 0.008 local terms energy: -187.122292 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -51.002 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: 210 Temperature: 1.150000 Total energy: -484.695482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.695482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.816242 (E_RNA) where: Base-Base interactions energy: -307.510 where: short stacking energy: -141.036 Base-Backbone interact. energy: -0.346 local terms energy: -176.960208 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -386.063501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.063501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.330278 (E_RNA) where: Base-Base interactions energy: -222.254 where: short stacking energy: -133.858 Base-Backbone interact. energy: -0.426 local terms energy: -163.650038 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -27.120 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: 210 Temperature: 1.250000 Total energy: -376.604174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.604174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.650748 (E_RNA) where: Base-Base interactions energy: -225.378 where: short stacking energy: -126.317 Base-Backbone interact. energy: 1.427 local terms energy: -152.700451 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -22.055 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: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -344.736770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.736770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.970258 (E_RNA) where: Base-Base interactions energy: -197.519 where: short stacking energy: -115.607 Base-Backbone interact. energy: -0.463 local terms energy: -146.988572 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -329.547043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.547043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.619618 (E_RNA) where: Base-Base interactions energy: -199.810 where: short stacking energy: -97.566 Base-Backbone interact. energy: 0.073 local terms energy: -129.882787 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -17.454 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: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -693.465695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.465695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.570641 (E_RNA) where: Base-Base interactions energy: -466.717 where: short stacking energy: -233.451 Base-Backbone interact. energy: -0.715 local terms energy: -226.138134 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -68.012 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -631.741035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.741035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.763075 (E_RNA) where: Base-Base interactions energy: -430.143 where: short stacking energy: -207.299 Base-Backbone interact. energy: -1.379 local terms energy: -200.240603 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -59.985 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: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -620.626983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.626983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.908176 (E_RNA) where: Base-Base interactions energy: -420.876 where: short stacking energy: -194.743 Base-Backbone interact. energy: -0.347 local terms energy: -199.685858 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -56.460 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -599.760187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.760187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.079812 (E_RNA) where: Base-Base interactions energy: -419.412 where: short stacking energy: -183.810 Base-Backbone interact. energy: -0.580 local terms energy: -180.087569 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -54.645 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: 211 Temperature: 1.100000 Total energy: -601.064943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.064943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.180407 (E_RNA) where: Base-Base interactions energy: -411.156 where: short stacking energy: -198.221 Base-Backbone interact. energy: -0.838 local terms energy: -189.186938 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.814 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: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -487.688535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.688535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.725153 (E_RNA) where: Base-Base interactions energy: -307.423 where: short stacking energy: -139.120 Base-Backbone interact. energy: -0.164 local terms energy: -180.138339 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -40.246 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: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -387.960558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.960558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.445768 (E_RNA) where: Base-Base interactions energy: -230.234 where: short stacking energy: -128.726 Base-Backbone interact. energy: 0.093 local terms energy: -158.304657 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -35.112 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -370.407781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.407781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.929654 (E_RNA) where: Base-Base interactions energy: -224.844 where: short stacking energy: -129.773 Base-Backbone interact. energy: -0.403 local terms energy: -145.682962 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -343.665974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.665974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.953551 (E_RNA) where: Base-Base interactions energy: -207.334 where: short stacking energy: -109.476 Base-Backbone interact. energy: 0.735 local terms energy: -137.354642 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -21.672 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: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -337.101664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.101664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.209356 (E_RNA) where: Base-Base interactions energy: -177.629 where: short stacking energy: -87.849 Base-Backbone interact. energy: -0.159 local terms energy: -159.420829 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -22.874 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: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -700.632852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.632852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.681055 (E_RNA) where: Base-Base interactions energy: -481.302 where: short stacking energy: -233.056 Base-Backbone interact. energy: -0.165 local terms energy: -219.213874 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -37.814 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -66.635 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -627.321294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.321294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.770312 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -185.641 Base-Backbone interact. energy: -0.404 local terms energy: -200.944581 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -45.393 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -53.082 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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -604.553244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.553244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.813081 (E_RNA) where: Base-Base interactions energy: -409.652 where: short stacking energy: -176.040 Base-Backbone interact. energy: -0.947 local terms energy: -194.213742 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -619.859031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.859031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.097599 (E_RNA) where: Base-Base interactions energy: -432.282 where: short stacking energy: -178.978 Base-Backbone interact. energy: -0.617 local terms energy: -187.198982 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -578.633976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.633976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.738771 (E_RNA) where: Base-Base interactions energy: -385.092 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.147 local terms energy: -193.499573 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -484.012904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.012904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.241876 (E_RNA) where: Base-Base interactions energy: -306.716 where: short stacking energy: -150.244 Base-Backbone interact. energy: -0.239 local terms energy: -177.287310 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -35.814 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: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -405.674795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.674795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.762590 (E_RNA) where: Base-Base interactions energy: -256.385 where: short stacking energy: -134.193 Base-Backbone interact. energy: 0.653 local terms energy: -150.030361 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -28.982 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -372.293555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.293555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.303697 (E_RNA) where: Base-Base interactions energy: -221.191 where: short stacking energy: -126.861 Base-Backbone interact. energy: -0.661 local terms energy: -150.451072 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -23.135 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: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -343.828096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.828096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.091375 (E_RNA) where: Base-Base interactions energy: -200.671 where: short stacking energy: -102.414 Base-Backbone interact. energy: 1.741 local terms energy: -145.161171 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -14.192 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: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -333.948289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.948289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.196602 (E_RNA) where: Base-Base interactions energy: -184.914 where: short stacking energy: -97.038 Base-Backbone interact. energy: 1.185 local terms energy: -150.466964 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -22.975 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: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -690.298076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.298076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.595741 (E_RNA) where: Base-Base interactions energy: -464.436 where: short stacking energy: -223.220 Base-Backbone interact. energy: 0.655 local terms energy: -226.814885 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -37.978 tors. eta vs tors. theta energy: -65.259 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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -631.679216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.679216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.842868 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -210.227 Base-Backbone interact. energy: -0.336 local terms energy: -212.880528 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -57.073 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: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -620.230630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.230630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.340102 (E_RNA) where: Base-Base interactions energy: -432.684 where: short stacking energy: -186.595 Base-Backbone interact. energy: 0.711 local terms energy: -188.366775 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -47.761 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: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -608.824768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.824768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.885776 (E_RNA) where: Base-Base interactions energy: -412.217 where: short stacking energy: -189.665 Base-Backbone interact. energy: 0.507 local terms energy: -197.176705 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -54.981 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -548.727251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.727251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.622620 (E_RNA) where: Base-Base interactions energy: -367.153 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.210 local terms energy: -182.260097 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -485.754106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.754106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.988508 (E_RNA) where: Base-Base interactions energy: -309.694 where: short stacking energy: -145.080 Base-Backbone interact. energy: 0.289 local terms energy: -176.583187 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -29.350 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: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -409.186725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.186725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.231235 (E_RNA) where: Base-Base interactions energy: -253.054 where: short stacking energy: -128.613 Base-Backbone interact. energy: 1.252 local terms energy: -157.429051 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -24.257 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: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -369.540171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.540171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.705633 (E_RNA) where: Base-Base interactions energy: -217.404 where: short stacking energy: -118.070 Base-Backbone interact. energy: -1.397 local terms energy: -150.904486 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -368.038536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.038536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.129916 (E_RNA) where: Base-Base interactions energy: -221.162 where: short stacking energy: -118.360 Base-Backbone interact. energy: -0.495 local terms energy: -146.472933 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -23.624 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: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -350.055306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.055306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.279721 (E_RNA) where: Base-Base interactions energy: -204.320 where: short stacking energy: -119.733 Base-Backbone interact. energy: -0.627 local terms energy: -145.332777 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -24.915 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: 214 Temperature: 0.900000 Total energy: -689.591552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.591552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.591552 (E_RNA) where: Base-Base interactions energy: -462.931 where: short stacking energy: -230.198 Base-Backbone interact. energy: 0.477 local terms energy: -227.136999 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -67.172 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: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -635.484743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.484743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.182632 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -210.526 Base-Backbone interact. energy: 0.591 local terms energy: -212.888590 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -58.551 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: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -628.061207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.061207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.375569 (E_RNA) where: Base-Base interactions energy: -433.799 where: short stacking energy: -195.487 Base-Backbone interact. energy: -0.391 local terms energy: -194.185908 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -29.040 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -623.976011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.976011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.106762 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -196.001 Base-Backbone interact. energy: -0.756 local terms energy: -192.329695 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -58.257 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -565.431231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.431231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.686384 (E_RNA) where: Base-Base interactions energy: -376.120 where: short stacking energy: -173.717 Base-Backbone interact. energy: -0.211 local terms energy: -189.355464 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -44.121 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -492.386159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.386159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.476741 (E_RNA) where: Base-Base interactions energy: -323.052 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.607 local terms energy: -168.817680 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -40.503 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: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -398.055977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.055977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.658206 (E_RNA) where: Base-Base interactions energy: -243.849 where: short stacking energy: -139.033 Base-Backbone interact. energy: -0.307 local terms energy: -154.502530 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -31.713 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: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -354.404261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.404261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.515439 (E_RNA) where: Base-Base interactions energy: -206.788 where: short stacking energy: -110.124 Base-Backbone interact. energy: -0.106 local terms energy: -147.622019 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -20.555 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: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -343.683965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.683965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.729313 (E_RNA) where: Base-Base interactions energy: -201.789 where: short stacking energy: -95.000 Base-Backbone interact. energy: 0.255 local terms energy: -142.195688 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -12.056 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: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -335.819803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.819803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.090611 (E_RNA) where: Base-Base interactions energy: -191.519 where: short stacking energy: -105.713 Base-Backbone interact. energy: 3.335 local terms energy: -147.906908 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -20.406 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: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -698.470939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.470939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.555772 (E_RNA) where: Base-Base interactions energy: -470.698 where: short stacking energy: -234.180 Base-Backbone interact. energy: -0.173 local terms energy: -227.684686 where: bonds (distance) C4'-P energy: -41.339 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -67.957 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -616.934343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.934343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.988974 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -183.936 Base-Backbone interact. energy: 0.225 local terms energy: -198.271061 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -636.264596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.264596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.562340 (E_RNA) where: Base-Base interactions energy: -431.118 where: short stacking energy: -195.210 Base-Backbone interact. energy: -0.384 local terms energy: -205.061092 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -625.725583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.725583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.373454 (E_RNA) where: Base-Base interactions energy: -424.933 where: short stacking energy: -196.003 Base-Backbone interact. energy: -0.342 local terms energy: -201.098857 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -53.718 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: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -575.146095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.146095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.646324 (E_RNA) where: Base-Base interactions energy: -384.238 where: short stacking energy: -175.778 Base-Backbone interact. energy: -0.272 local terms energy: -191.135986 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -29.059 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -532.868413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.868413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.164088 (E_RNA) where: Base-Base interactions energy: -348.994 where: short stacking energy: -180.543 Base-Backbone interact. energy: -0.150 local terms energy: -184.020470 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -407.911041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.911041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.109009 (E_RNA) where: Base-Base interactions energy: -247.198 where: short stacking energy: -130.787 Base-Backbone interact. energy: -1.003 local terms energy: -159.907592 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -361.045137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.045137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.178615 (E_RNA) where: Base-Base interactions energy: -214.288 where: short stacking energy: -106.905 Base-Backbone interact. energy: -1.164 local terms energy: -145.727352 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -356.691960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.691960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.893678 (E_RNA) where: Base-Base interactions energy: -212.977 where: short stacking energy: -114.421 Base-Backbone interact. energy: -0.522 local terms energy: -143.395072 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -16.829 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: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -336.685969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.685969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.929295 (E_RNA) where: Base-Base interactions energy: -190.253 where: short stacking energy: -97.866 Base-Backbone interact. energy: -0.442 local terms energy: -146.234957 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -20.934 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: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -691.098127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.098127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.131294 (E_RNA) where: Base-Base interactions energy: -468.688 where: short stacking energy: -225.377 Base-Backbone interact. energy: -0.286 local terms energy: -222.157384 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -69.307 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -648.539934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.539934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.731312 (E_RNA) where: Base-Base interactions energy: -441.868 where: short stacking energy: -196.840 Base-Backbone interact. energy: -1.224 local terms energy: -205.638942 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -53.879 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -623.901600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.901600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.995431 (E_RNA) where: Base-Base interactions energy: -414.282 where: short stacking energy: -192.549 Base-Backbone interact. energy: -1.369 local terms energy: -208.344208 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -62.677 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: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -613.410156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.410156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.534108 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -192.232 Base-Backbone interact. energy: -0.671 local terms energy: -187.693719 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -50.456 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: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -583.671698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.671698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.925846 (E_RNA) where: Base-Base interactions energy: -389.650 where: short stacking energy: -176.457 Base-Backbone interact. energy: 0.180 local terms energy: -194.455987 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -54.473 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: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -499.997694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.997694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.258638 (E_RNA) where: Base-Base interactions energy: -322.618 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.530 local terms energy: -177.110739 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -42.721 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: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -368.903868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.903868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.960675 (E_RNA) where: Base-Base interactions energy: -213.744 where: short stacking energy: -115.564 Base-Backbone interact. energy: -0.425 local terms energy: -154.791783 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -18.895 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -387.406605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.406605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.559232 (E_RNA) where: Base-Base interactions energy: -226.477 where: short stacking energy: -115.988 Base-Backbone interact. energy: -0.403 local terms energy: -160.679197 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -36.614 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -26.260 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: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -341.902681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.902681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.092399 (E_RNA) where: Base-Base interactions energy: -200.605 where: short stacking energy: -110.456 Base-Backbone interact. energy: 1.509 local terms energy: -143.996234 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -334.623504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.623504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.960187 (E_RNA) where: Base-Base interactions energy: -187.625 where: short stacking energy: -98.846 Base-Backbone interact. energy: -0.177 local terms energy: -147.158349 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -19.773 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -686.162601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.162601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.471938 (E_RNA) where: Base-Base interactions energy: -456.503 where: short stacking energy: -225.913 Base-Backbone interact. energy: -0.335 local terms energy: -229.634211 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -66.466 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -644.488052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.488052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.918179 (E_RNA) where: Base-Base interactions energy: -432.673 where: short stacking energy: -189.987 Base-Backbone interact. energy: 0.255 local terms energy: -212.499708 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -54.331 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -618.690123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.690123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.774470 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -194.930 Base-Backbone interact. energy: -0.576 local terms energy: -202.333207 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -38.212 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -58.836 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: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -601.590803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.590803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.666385 (E_RNA) where: Base-Base interactions energy: -394.857 where: short stacking energy: -187.447 Base-Backbone interact. energy: -1.009 local terms energy: -205.799758 where: bonds (distance) C4'-P energy: -36.154 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -555.680359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.680359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.685632 (E_RNA) where: Base-Base interactions energy: -371.533 where: short stacking energy: -173.526 Base-Backbone interact. energy: -0.310 local terms energy: -183.842570 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -475.491757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.491757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.592396 (E_RNA) where: Base-Base interactions energy: -299.183 where: short stacking energy: -144.026 Base-Backbone interact. energy: 2.413 local terms energy: -178.821883 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -37.699 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -31.170 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -408.612356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.612356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.929711 (E_RNA) where: Base-Base interactions energy: -254.887 where: short stacking energy: -128.819 Base-Backbone interact. energy: -1.074 local terms energy: -152.968780 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -34.732 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: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -371.049753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.049753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.208374 (E_RNA) where: Base-Base interactions energy: -227.225 where: short stacking energy: -126.300 Base-Backbone interact. energy: -0.309 local terms energy: -143.674098 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -28.468 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: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -339.389364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.389364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.414912 (E_RNA) where: Base-Base interactions energy: -203.203 where: short stacking energy: -108.667 Base-Backbone interact. energy: 0.995 local terms energy: -137.207040 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -14.764 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: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -333.165188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.165188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.881933 (E_RNA) where: Base-Base interactions energy: -191.167 where: short stacking energy: -105.617 Base-Backbone interact. energy: -0.098 local terms energy: -142.616048 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -8.004 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: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -691.449209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.449209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.633633 (E_RNA) where: Base-Base interactions energy: -465.608 where: short stacking energy: -228.015 Base-Backbone interact. energy: -0.354 local terms energy: -225.671229 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -62.555 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -614.040612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.040612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.351818 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -179.133 Base-Backbone interact. energy: -0.861 local terms energy: -204.013614 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -624.707910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.707910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.800074 (E_RNA) where: Base-Base interactions energy: -413.082 where: short stacking energy: -192.677 Base-Backbone interact. energy: -0.200 local terms energy: -211.517583 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -56.869 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -601.255496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.255496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.437012 (E_RNA) where: Base-Base interactions energy: -404.240 where: short stacking energy: -190.671 Base-Backbone interact. energy: -0.239 local terms energy: -196.958140 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -53.874 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -553.448476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.448476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.554172 (E_RNA) where: Base-Base interactions energy: -372.722 where: short stacking energy: -168.740 Base-Backbone interact. energy: -0.779 local terms energy: -180.053616 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -470.801587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.801587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.886328 (E_RNA) where: Base-Base interactions energy: -304.271 where: short stacking energy: -152.416 Base-Backbone interact. energy: 0.118 local terms energy: -166.733660 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -380.354030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.354030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.499628 (E_RNA) where: Base-Base interactions energy: -228.345 where: short stacking energy: -123.144 Base-Backbone interact. energy: -0.885 local terms energy: -151.270128 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -34.576 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -368.988443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.988443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.072660 (E_RNA) where: Base-Base interactions energy: -233.230 where: short stacking energy: -113.540 Base-Backbone interact. energy: 0.650 local terms energy: -136.492708 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -343.483373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.483373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.054434 (E_RNA) where: Base-Base interactions energy: -208.883 where: short stacking energy: -109.155 Base-Backbone interact. energy: 0.198 local terms energy: -135.369329 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -24.098 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: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -349.912649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.912649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.960654 (E_RNA) where: Base-Base interactions energy: -213.106 where: short stacking energy: -106.861 Base-Backbone interact. energy: -0.799 local terms energy: -136.055743 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -21.043 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: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -696.542671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.542671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.834383 (E_RNA) where: Base-Base interactions energy: -467.921 where: short stacking energy: -233.437 Base-Backbone interact. energy: -0.296 local terms energy: -228.617455 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -655.208325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.208325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.361617 (E_RNA) where: Base-Base interactions energy: -438.743 where: short stacking energy: -211.575 Base-Backbone interact. energy: -0.570 local terms energy: -216.049056 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -58.071 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: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -618.847043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.847043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.125639 (E_RNA) where: Base-Base interactions energy: -421.049 where: short stacking energy: -203.582 Base-Backbone interact. energy: -0.329 local terms energy: -197.748141 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -580.618831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.618831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.618831 (E_RNA) where: Base-Base interactions energy: -393.933 where: short stacking energy: -180.243 Base-Backbone interact. energy: -0.603 local terms energy: -186.083710 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -52.014 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: 5, replica: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -541.825155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.825155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.945252 (E_RNA) where: Base-Base interactions energy: -363.236 where: short stacking energy: -144.908 Base-Backbone interact. energy: -0.492 local terms energy: -178.218112 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -483.777025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.777025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.935212 (E_RNA) where: Base-Base interactions energy: -307.737 where: short stacking energy: -162.171 Base-Backbone interact. energy: -0.220 local terms energy: -175.978197 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -36.313 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -385.784598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.784598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.989341 (E_RNA) where: Base-Base interactions energy: -243.155 where: short stacking energy: -104.591 Base-Backbone interact. energy: -0.505 local terms energy: -142.329900 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -12.262 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: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -392.206805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.206805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.210164 (E_RNA) where: Base-Base interactions energy: -235.763 where: short stacking energy: -122.410 Base-Backbone interact. energy: 0.394 local terms energy: -156.840751 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -27.938 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: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -351.627622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.627622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.685012 (E_RNA) where: Base-Base interactions energy: -220.911 where: short stacking energy: -106.092 Base-Backbone interact. energy: -0.483 local terms energy: -130.290614 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -21.347 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: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -351.034830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.034830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.119434 (E_RNA) where: Base-Base interactions energy: -207.522 where: short stacking energy: -104.321 Base-Backbone interact. energy: -0.607 local terms energy: -142.991272 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -18.186 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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -697.738322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.738322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.794574 (E_RNA) where: Base-Base interactions energy: -459.242 where: short stacking energy: -227.291 Base-Backbone interact. energy: -0.272 local terms energy: -238.280115 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -67.552 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -649.925424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.925424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.045664 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -201.810 Base-Backbone interact. energy: -0.364 local terms energy: -212.300274 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -59.771 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -595.025562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.025562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.186933 (E_RNA) where: Base-Base interactions energy: -396.549 where: short stacking energy: -178.350 Base-Backbone interact. energy: -0.664 local terms energy: -197.974455 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -53.370 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: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -602.779910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.779910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.074862 (E_RNA) where: Base-Base interactions energy: -393.604 where: short stacking energy: -185.894 Base-Backbone interact. energy: 0.224 local terms energy: -209.695472 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -37.956 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -53.556 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: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -579.856985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.856985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.079822 (E_RNA) where: Base-Base interactions energy: -385.835 where: short stacking energy: -177.592 Base-Backbone interact. energy: 0.307 local terms energy: -194.552610 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -40.338 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: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -470.751707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.751707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.816522 (E_RNA) where: Base-Base interactions energy: -311.804 where: short stacking energy: -145.447 Base-Backbone interact. energy: -0.487 local terms energy: -158.525913 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -33.756 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -37.023 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: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -410.882836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.882836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.087597 (E_RNA) where: Base-Base interactions energy: -249.613 where: short stacking energy: -150.982 Base-Backbone interact. energy: 0.467 local terms energy: -161.940853 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -38.275 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -30.145 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: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -378.148857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.148857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.148857 (E_RNA) where: Base-Base interactions energy: -226.364 where: short stacking energy: -130.251 Base-Backbone interact. energy: -0.445 local terms energy: -151.339216 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -26.114 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: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -366.807264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.807264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.866268 (E_RNA) where: Base-Base interactions energy: -220.609 where: short stacking energy: -125.821 Base-Backbone interact. energy: -0.313 local terms energy: -145.944528 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -31.837 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: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -340.107201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.107201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.275808 (E_RNA) where: Base-Base interactions energy: -198.825 where: short stacking energy: -100.283 Base-Backbone interact. energy: 1.197 local terms energy: -142.647714 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -21.609 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: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -692.759981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.759981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.272831 (E_RNA) where: Base-Base interactions energy: -464.446 where: short stacking energy: -220.130 Base-Backbone interact. energy: -0.415 local terms energy: -228.412437 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -62.650 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -648.143960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.143960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.317967 (E_RNA) where: Base-Base interactions energy: -444.832 where: short stacking energy: -206.939 Base-Backbone interact. energy: -0.115 local terms energy: -203.371073 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -54.915 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: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -595.588959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.588959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.636966 (E_RNA) where: Base-Base interactions energy: -397.624 where: short stacking energy: -190.560 Base-Backbone interact. energy: -0.274 local terms energy: -197.738930 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -53.281 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: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -595.841625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.841625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.118027 (E_RNA) where: Base-Base interactions energy: -415.710 where: short stacking energy: -197.465 Base-Backbone interact. energy: -0.893 local terms energy: -179.515310 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -45.489 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -573.437921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.437921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.490078 (E_RNA) where: Base-Base interactions energy: -390.418 where: short stacking energy: -170.926 Base-Backbone interact. energy: -2.301 local terms energy: -180.771479 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -487.478796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.478796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.760505 (E_RNA) where: Base-Base interactions energy: -310.438 where: short stacking energy: -162.903 Base-Backbone interact. energy: 2.346 local terms energy: -179.668055 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -395.427629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.427629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.575101 (E_RNA) where: Base-Base interactions energy: -236.599 where: short stacking energy: -137.087 Base-Backbone interact. energy: 1.897 local terms energy: -160.872930 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -371.005066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.005066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.425303 (E_RNA) where: Base-Base interactions energy: -217.193 where: short stacking energy: -119.441 Base-Backbone interact. energy: -0.388 local terms energy: -153.844647 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -26.852 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: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -369.986907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.986907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.071259 (E_RNA) where: Base-Base interactions energy: -214.040 where: short stacking energy: -108.012 Base-Backbone interact. energy: -0.228 local terms energy: -155.802928 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -42.795 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -24.134 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: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -346.050924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.050924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.320050 (E_RNA) where: Base-Base interactions energy: -198.048 where: short stacking energy: -108.895 Base-Backbone interact. energy: -0.392 local terms energy: -147.879549 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -685.119668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.119668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.194791 (E_RNA) where: Base-Base interactions energy: -450.243 where: short stacking energy: -216.545 Base-Backbone interact. energy: -0.225 local terms energy: -234.726990 where: bonds (distance) C4'-P energy: -41.867 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -67.348 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: 222 Temperature: 0.950000 Total energy: -645.951990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.951990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.995446 (E_RNA) where: Base-Base interactions energy: -431.955 where: short stacking energy: -199.698 Base-Backbone interact. energy: -0.309 local terms energy: -213.731389 where: bonds (distance) C4'-P energy: -36.514 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -55.867 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: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -605.705239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.705239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.723287 (E_RNA) where: Base-Base interactions energy: -407.704 where: short stacking energy: -180.089 Base-Backbone interact. energy: -0.516 local terms energy: -197.502697 where: bonds (distance) C4'-P energy: -35.031 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -39.256 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -53.448 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -585.281391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.281391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.655595 (E_RNA) where: Base-Base interactions energy: -380.349 where: short stacking energy: -182.574 Base-Backbone interact. energy: -0.121 local terms energy: -205.185822 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -30.746 tors. eta vs tors. theta energy: -46.971 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: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -560.523544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.523544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.829688 (E_RNA) where: Base-Base interactions energy: -374.632 where: short stacking energy: -170.232 Base-Backbone interact. energy: -0.711 local terms energy: -185.486997 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -483.012212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.012212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.094984 (E_RNA) where: Base-Base interactions energy: -311.045 where: short stacking energy: -149.207 Base-Backbone interact. energy: 0.660 local terms energy: -172.710183 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -374.544549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.544549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.644215 (E_RNA) where: Base-Base interactions energy: -227.831 where: short stacking energy: -116.427 Base-Backbone interact. energy: 0.118 local terms energy: -146.931210 where: bonds (distance) C4'-P energy: -38.397 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -21.086 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: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -407.114948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.114948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.231247 (E_RNA) where: Base-Base interactions energy: -248.968 where: short stacking energy: -132.619 Base-Backbone interact. energy: -1.057 local terms energy: -157.206061 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -368.501764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.501764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.703999 (E_RNA) where: Base-Base interactions energy: -223.922 where: short stacking energy: -116.695 Base-Backbone interact. energy: -0.881 local terms energy: -143.900361 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -32.298 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: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -339.527867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.527867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.747103 (E_RNA) where: Base-Base interactions energy: -198.817 where: short stacking energy: -84.242 Base-Backbone interact. energy: -0.459 local terms energy: -140.471139 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -13.034 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: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -713.102065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.102065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.102065 (E_RNA) where: Base-Base interactions energy: -481.208 where: short stacking energy: -223.167 Base-Backbone interact. energy: -0.220 local terms energy: -231.674848 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -65.645 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: 223 Temperature: 0.950000 Total energy: -636.093999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.093999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.039572 (E_RNA) where: Base-Base interactions energy: -433.843 where: short stacking energy: -197.319 Base-Backbone interact. energy: -0.736 local terms energy: -202.460378 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -53.971 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -603.911196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.911196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.290315 (E_RNA) where: Base-Base interactions energy: -410.067 where: short stacking energy: -196.182 Base-Backbone interact. energy: 0.181 local terms energy: -194.403592 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -38.163 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -54.798 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: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -595.436643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.436643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.898381 (E_RNA) where: Base-Base interactions energy: -405.590 where: short stacking energy: -190.618 Base-Backbone interact. energy: -1.416 local terms energy: -188.891952 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -585.192643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.192643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.246654 (E_RNA) where: Base-Base interactions energy: -387.489 where: short stacking energy: -188.207 Base-Backbone interact. energy: -0.488 local terms energy: -197.269921 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -467.762865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.762865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.044122 (E_RNA) where: Base-Base interactions energy: -285.462 where: short stacking energy: -137.497 Base-Backbone interact. energy: -0.480 local terms energy: -182.102448 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -418.674968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.674968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.699481 (E_RNA) where: Base-Base interactions energy: -248.207 where: short stacking energy: -135.178 Base-Backbone interact. energy: 1.148 local terms energy: -171.640373 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -36.266 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: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -378.531822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.531822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.531822 (E_RNA) where: Base-Base interactions energy: -220.330 where: short stacking energy: -120.051 Base-Backbone interact. energy: -0.441 local terms energy: -157.760838 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -27.219 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: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -402.386634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.386634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.800711 (E_RNA) where: Base-Base interactions energy: -237.263 where: short stacking energy: -122.916 Base-Backbone interact. energy: -0.276 local terms energy: -165.262547 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -29.825 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: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -329.624906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.624906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.820441 (E_RNA) where: Base-Base interactions energy: -199.933 where: short stacking energy: -106.444 Base-Backbone interact. energy: -0.686 local terms energy: -129.201691 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -21.256 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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -698.868239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.868239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.152168 (E_RNA) where: Base-Base interactions energy: -469.376 where: short stacking energy: -237.091 Base-Backbone interact. energy: -0.205 local terms energy: -229.570909 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -35.657 tors. eta vs tors. theta energy: -70.889 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: 224 Temperature: 0.950000 Total energy: -634.938034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.938034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.951061 (E_RNA) where: Base-Base interactions energy: -434.206 where: short stacking energy: -200.474 Base-Backbone interact. energy: -0.571 local terms energy: -200.174140 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -56.164 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: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -613.940729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.940729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.985100 (E_RNA) where: Base-Base interactions energy: -410.910 where: short stacking energy: -191.931 Base-Backbone interact. energy: -1.261 local terms energy: -201.814618 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -54.327 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: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -591.743672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.743672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.878419 (E_RNA) where: Base-Base interactions energy: -410.788 where: short stacking energy: -184.790 Base-Backbone interact. energy: -1.006 local terms energy: -180.084645 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -47.702 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: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -577.068839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.068839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.147933 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -188.689 Base-Backbone interact. energy: -0.588 local terms energy: -169.545553 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -456.756887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.756887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.836370 (E_RNA) where: Base-Base interactions energy: -288.423 where: short stacking energy: -141.219 Base-Backbone interact. energy: -0.414 local terms energy: -167.999937 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -28.638 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -401.106229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.106229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.449409 (E_RNA) where: Base-Base interactions energy: -250.537 where: short stacking energy: -134.174 Base-Backbone interact. energy: -0.784 local terms energy: -150.127793 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -22.170 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: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -362.628406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.628406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.668820 (E_RNA) where: Base-Base interactions energy: -207.375 where: short stacking energy: -113.489 Base-Backbone interact. energy: 0.213 local terms energy: -155.507025 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -20.627 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: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -357.266459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.266459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.591983 (E_RNA) where: Base-Base interactions energy: -198.437 where: short stacking energy: -102.210 Base-Backbone interact. energy: -0.655 local terms energy: -158.499942 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -392.223608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.223608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.338736 (E_RNA) where: Base-Base interactions energy: -243.566 where: short stacking energy: -124.648 Base-Backbone interact. energy: -0.352 local terms energy: -148.421369 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -698.067366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.067366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.127605 (E_RNA) where: Base-Base interactions energy: -472.160 where: short stacking energy: -230.950 Base-Backbone interact. energy: -0.204 local terms energy: -225.764059 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -67.533 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -636.631573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.631573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.781630 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -198.137 Base-Backbone interact. energy: -0.335 local terms energy: -213.857011 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -54.478 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: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -621.618325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.618325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.631339 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -189.894 Base-Backbone interact. energy: -0.318 local terms energy: -197.013205 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -50.438 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: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -588.112113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.112113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.684302 (E_RNA) where: Base-Base interactions energy: -388.528 where: short stacking energy: -180.458 Base-Backbone interact. energy: -0.842 local terms energy: -199.314750 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -45.439 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -49.199 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: 225 Temperature: 1.100000 Total energy: -577.853495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.853495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.181569 (E_RNA) where: Base-Base interactions energy: -392.349 where: short stacking energy: -167.355 Base-Backbone interact. energy: -1.132 local terms energy: -184.701366 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -42.291 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -43.834 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: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -445.325734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.325734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.332635 (E_RNA) where: Base-Base interactions energy: -283.942 where: short stacking energy: -134.444 Base-Backbone interact. energy: -0.376 local terms energy: -161.014639 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -26.781 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: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -401.149223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.149223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.672846 (E_RNA) where: Base-Base interactions energy: -249.501 where: short stacking energy: -138.795 Base-Backbone interact. energy: -1.530 local terms energy: -150.642234 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -365.962769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.962769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.214766 (E_RNA) where: Base-Base interactions energy: -206.863 where: short stacking energy: -109.329 Base-Backbone interact. energy: -0.365 local terms energy: -158.986736 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -358.390369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.390369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.423663 (E_RNA) where: Base-Base interactions energy: -219.237 where: short stacking energy: -113.243 Base-Backbone interact. energy: 1.733 local terms energy: -140.919529 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -24.906 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: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -356.939402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.939402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.088816 (E_RNA) where: Base-Base interactions energy: -225.186 where: short stacking energy: -106.829 Base-Backbone interact. energy: -0.514 local terms energy: -131.388758 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -19.407 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: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -644.189275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.189275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.272766 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -215.591 Base-Backbone interact. energy: -1.244 local terms energy: -211.452294 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -60.861 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: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -677.200257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.200257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.396565 (E_RNA) where: Base-Base interactions energy: -460.426 where: short stacking energy: -218.172 Base-Backbone interact. energy: -0.449 local terms energy: -216.521849 where: bonds (distance) C4'-P energy: -42.927 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -62.452 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -643.298815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.298815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.457403 (E_RNA) where: Base-Base interactions energy: -436.296 where: short stacking energy: -199.032 Base-Backbone interact. energy: 0.808 local terms energy: -207.969488 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -57.112 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: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -620.003435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.003435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.388145 (E_RNA) where: Base-Base interactions energy: -429.192 where: short stacking energy: -205.173 Base-Backbone interact. energy: -1.413 local terms energy: -189.782907 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -55.535 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -585.522285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.522285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.476195 (E_RNA) where: Base-Base interactions energy: -393.953 where: short stacking energy: -181.296 Base-Backbone interact. energy: 0.099 local terms energy: -192.621922 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -465.850574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.850574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.921420 (E_RNA) where: Base-Base interactions energy: -300.769 where: short stacking energy: -140.277 Base-Backbone interact. energy: 1.313 local terms energy: -166.465145 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -442.229454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.229454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.454446 (E_RNA) where: Base-Base interactions energy: -265.050 where: short stacking energy: -148.199 Base-Backbone interact. energy: -0.854 local terms energy: -176.550526 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -355.347664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.347664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.549695 (E_RNA) where: Base-Base interactions energy: -209.721 where: short stacking energy: -119.497 Base-Backbone interact. energy: 0.948 local terms energy: -146.777201 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -27.404 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: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -362.996865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.996865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.045960 (E_RNA) where: Base-Base interactions energy: -216.601 where: short stacking energy: -107.282 Base-Backbone interact. energy: -0.643 local terms energy: -145.801623 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -24.491 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: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -334.905218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.905218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.043522 (E_RNA) where: Base-Base interactions energy: -193.704 where: short stacking energy: -92.924 Base-Backbone interact. energy: -0.219 local terms energy: -141.120246 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -19.593 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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -659.771068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.771068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.128886 (E_RNA) where: Base-Base interactions energy: -435.830 where: short stacking energy: -210.403 Base-Backbone interact. energy: -0.779 local terms energy: -223.519957 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -62.522 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: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -662.185560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.185560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.499116 (E_RNA) where: Base-Base interactions energy: -448.813 where: short stacking energy: -217.201 Base-Backbone interact. energy: -0.335 local terms energy: -213.350513 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -62.075 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: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -630.542741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.542741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.684419 (E_RNA) where: Base-Base interactions energy: -425.885 where: short stacking energy: -197.891 Base-Backbone interact. energy: -0.558 local terms energy: -204.241648 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -55.416 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -600.185182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.185182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.852490 (E_RNA) where: Base-Base interactions energy: -397.277 where: short stacking energy: -180.020 Base-Backbone interact. energy: -0.854 local terms energy: -202.721807 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -52.115 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: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -581.995184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.995184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.278307 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.705 local terms energy: -184.880325 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -473.720537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.720537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.967082 (E_RNA) where: Base-Base interactions energy: -299.970 where: short stacking energy: -141.129 Base-Backbone interact. energy: 0.139 local terms energy: -174.136386 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -40.752 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -30.636 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: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -384.361124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.361124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.607166 (E_RNA) where: Base-Base interactions energy: -246.611 where: short stacking energy: -113.730 Base-Backbone interact. energy: 0.481 local terms energy: -138.477673 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -363.595469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.595469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.631806 (E_RNA) where: Base-Base interactions energy: -213.022 where: short stacking energy: -111.806 Base-Backbone interact. energy: 2.346 local terms energy: -152.956080 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -354.954238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.954238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.282217 (E_RNA) where: Base-Base interactions energy: -204.431 where: short stacking energy: -104.514 Base-Backbone interact. energy: 1.694 local terms energy: -152.545165 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -24.495 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: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -345.002176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.002176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.237208 (E_RNA) where: Base-Base interactions energy: -212.337 where: short stacking energy: -108.389 Base-Backbone interact. energy: 1.097 local terms energy: -133.997978 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -20.076 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -700.003583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.003583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.077032 (E_RNA) where: Base-Base interactions energy: -469.644 where: short stacking energy: -237.584 Base-Backbone interact. energy: -0.271 local terms energy: -230.161778 where: bonds (distance) C4'-P energy: -39.681 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -69.086 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -651.351783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.351783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.355255 (E_RNA) where: Base-Base interactions energy: -440.814 where: short stacking energy: -217.165 Base-Backbone interact. energy: -0.996 local terms energy: -209.545040 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -58.821 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: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -625.908553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.908553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.011020 (E_RNA) where: Base-Base interactions energy: -425.641 where: short stacking energy: -204.248 Base-Backbone interact. energy: -0.870 local terms energy: -199.500496 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -595.641347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.641347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.696148 (E_RNA) where: Base-Base interactions energy: -396.143 where: short stacking energy: -183.923 Base-Backbone interact. energy: 0.408 local terms energy: -199.960793 where: bonds (distance) C4'-P energy: -39.645 bonds (distance) P-C4' energy: -42.966 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -49.425 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: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -597.090649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.090649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.090649 (E_RNA) where: Base-Base interactions energy: -410.075 where: short stacking energy: -194.277 Base-Backbone interact. energy: 0.856 local terms energy: -187.872293 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -52.266 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: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -456.108362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.108362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.169825 (E_RNA) where: Base-Base interactions energy: -283.600 where: short stacking energy: -142.451 Base-Backbone interact. energy: -0.539 local terms energy: -172.029937 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -29.006 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: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -387.926230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.926230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.333286 (E_RNA) where: Base-Base interactions energy: -231.121 where: short stacking energy: -111.710 Base-Backbone interact. energy: -0.406 local terms energy: -156.805839 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -381.811107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.811107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.890490 (E_RNA) where: Base-Base interactions energy: -236.727 where: short stacking energy: -119.912 Base-Backbone interact. energy: 0.793 local terms energy: -145.956512 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -23.515 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: 228 Temperature: 1.300000 Total energy: -362.893692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.893692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.068557 (E_RNA) where: Base-Base interactions energy: -212.675 where: short stacking energy: -121.782 Base-Backbone interact. energy: -0.907 local terms energy: -149.487353 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -23.219 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: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -352.028147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.028147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.066681 (E_RNA) where: Base-Base interactions energy: -196.301 where: short stacking energy: -101.298 Base-Backbone interact. energy: -0.835 local terms energy: -154.931514 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -38.555 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -21.696 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: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -701.676036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.676036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.786341 (E_RNA) where: Base-Base interactions energy: -474.168 where: short stacking energy: -236.844 Base-Backbone interact. energy: 0.215 local terms energy: -227.833489 where: bonds (distance) C4'-P energy: -48.777 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -67.435 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -641.170706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.170706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.206193 (E_RNA) where: Base-Base interactions energy: -437.790 where: short stacking energy: -210.009 Base-Backbone interact. energy: -0.607 local terms energy: -202.808959 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -621.355233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.355233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.379662 (E_RNA) where: Base-Base interactions energy: -418.344 where: short stacking energy: -189.012 Base-Backbone interact. energy: -0.958 local terms energy: -202.077156 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -620.833397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.833397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.043204 (E_RNA) where: Base-Base interactions energy: -423.833 where: short stacking energy: -196.080 Base-Backbone interact. energy: 0.347 local terms energy: -197.557589 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -56.400 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: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -580.492669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.492669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523595 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -180.831 Base-Backbone interact. energy: 0.680 local terms energy: -195.492995 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -473.126706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.126706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.496747 (E_RNA) where: Base-Base interactions energy: -299.710 where: short stacking energy: -149.617 Base-Backbone interact. energy: 0.517 local terms energy: -174.303826 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -377.436381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.436381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.504760 (E_RNA) where: Base-Base interactions energy: -232.133 where: short stacking energy: -118.992 Base-Backbone interact. energy: 5.600 local terms energy: -150.972237 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -37.023 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -24.387 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: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -383.432747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.432747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.728975 (E_RNA) where: Base-Base interactions energy: -246.106 where: short stacking energy: -143.959 Base-Backbone interact. energy: 0.758 local terms energy: -138.381074 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -359.724640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.724640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.923908 (E_RNA) where: Base-Base interactions energy: -210.016 where: short stacking energy: -103.884 Base-Backbone interact. energy: -1.410 local terms energy: -148.497387 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -16.996 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: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -339.500415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.500415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.782805 (E_RNA) where: Base-Base interactions energy: -217.106 where: short stacking energy: -108.873 Base-Backbone interact. energy: 0.883 local terms energy: -123.560432 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -12.647 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: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -697.235140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.235140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.711695 (E_RNA) where: Base-Base interactions energy: -472.624 where: short stacking energy: -234.307 Base-Backbone interact. energy: -0.575 local terms energy: -224.513074 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -69.574 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -635.995746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.995746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.044474 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -194.285 Base-Backbone interact. energy: 0.132 local terms energy: -216.303150 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -56.193 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -613.531419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.531419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.713836 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -193.612 Base-Backbone interact. energy: -0.476 local terms energy: -196.361639 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -53.971 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: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -605.006122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.006122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.097518 (E_RNA) where: Base-Base interactions energy: -414.941 where: short stacking energy: -184.217 Base-Backbone interact. energy: -0.237 local terms energy: -189.920215 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -48.667 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: 230 Temperature: 1.100000 Total energy: -593.865090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.865090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.225323 (E_RNA) where: Base-Base interactions energy: -385.303 where: short stacking energy: -184.879 Base-Backbone interact. energy: -0.493 local terms energy: -208.429131 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -53.655 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: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -494.664092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.664092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.832075 (E_RNA) where: Base-Base interactions energy: -332.854 where: short stacking energy: -155.118 Base-Backbone interact. energy: -0.381 local terms energy: -161.596752 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -408.841224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.841224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.980055 (E_RNA) where: Base-Base interactions energy: -235.235 where: short stacking energy: -127.201 Base-Backbone interact. energy: 1.305 local terms energy: -175.049344 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -392.636086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.636086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.716597 (E_RNA) where: Base-Base interactions energy: -240.801 where: short stacking energy: -122.217 Base-Backbone interact. energy: 0.155 local terms energy: -152.069803 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -18.075 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: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -347.806443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.806443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.967436 (E_RNA) where: Base-Base interactions energy: -210.628 where: short stacking energy: -119.897 Base-Backbone interact. energy: -0.318 local terms energy: -137.021564 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -26.563 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: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -308.340228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.340228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.528609 (E_RNA) where: Base-Base interactions energy: -170.450 where: short stacking energy: -79.654 Base-Backbone interact. energy: 1.843 local terms energy: -139.921149 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -11.105 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: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -690.664790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.664790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.732602 (E_RNA) where: Base-Base interactions energy: -467.027 where: short stacking energy: -228.102 Base-Backbone interact. energy: -0.534 local terms energy: -223.171137 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -65.051 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -626.229094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.229094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.537202 (E_RNA) where: Base-Base interactions energy: -412.523 where: short stacking energy: -207.856 Base-Backbone interact. energy: -1.180 local terms energy: -212.834402 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -60.936 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -633.638091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.638091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.026559 (E_RNA) where: Base-Base interactions energy: -422.616 where: short stacking energy: -202.598 Base-Backbone interact. energy: -0.394 local terms energy: -211.017017 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -608.571632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.571632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.343941 (E_RNA) where: Base-Base interactions energy: -420.147 where: short stacking energy: -204.255 Base-Backbone interact. energy: 0.436 local terms energy: -189.632780 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -581.592644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.592644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.888760 (E_RNA) where: Base-Base interactions energy: -410.857 where: short stacking energy: -193.031 Base-Backbone interact. energy: -0.803 local terms energy: -170.229420 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -45.095 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: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -488.632631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.632631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.657268 (E_RNA) where: Base-Base interactions energy: -308.959 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.184 local terms energy: -179.514128 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -381.621571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.621571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.680331 (E_RNA) where: Base-Base interactions energy: -235.907 where: short stacking energy: -125.754 Base-Backbone interact. energy: -0.175 local terms energy: -145.597746 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -20.612 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -348.796885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.796885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.958041 (E_RNA) where: Base-Base interactions energy: -208.114 where: short stacking energy: -108.090 Base-Backbone interact. energy: 0.226 local terms energy: -141.070128 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -387.225249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.225249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.065996 (E_RNA) where: Base-Base interactions energy: -232.634 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.107 local terms energy: -155.324820 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -27.023 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: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -332.566964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.566964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.590931 (E_RNA) where: Base-Base interactions energy: -197.478 where: short stacking energy: -94.131 Base-Backbone interact. energy: -0.807 local terms energy: -134.305439 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -43.166 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -14.554 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: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -690.447691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.447691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.454810 (E_RNA) where: Base-Base interactions energy: -464.497 where: short stacking energy: -229.133 Base-Backbone interact. energy: -0.075 local terms energy: -225.882957 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -65.251 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: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -646.030723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.030723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.298748 (E_RNA) where: Base-Base interactions energy: -431.871 where: short stacking energy: -187.173 Base-Backbone interact. energy: -0.855 local terms energy: -213.572872 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -40.806 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -53.685 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -632.162707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.162707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.243553 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -190.512 Base-Backbone interact. energy: -0.381 local terms energy: -207.997010 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -53.843 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: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -616.086352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.086352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.205002 (E_RNA) where: Base-Base interactions energy: -413.300 where: short stacking energy: -195.730 Base-Backbone interact. energy: 2.819 local terms energy: -205.724217 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -54.576 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -575.957733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.957733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.069340 (E_RNA) where: Base-Base interactions energy: -384.935 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.435 local terms energy: -190.700058 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -491.114440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.114440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.257935 (E_RNA) where: Base-Base interactions energy: -313.262 where: short stacking energy: -144.051 Base-Backbone interact. energy: -1.283 local terms energy: -176.712997 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -40.904 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -32.281 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: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -404.591776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.591776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.795146 (E_RNA) where: Base-Base interactions energy: -246.912 where: short stacking energy: -132.529 Base-Backbone interact. energy: 3.045 local terms energy: -160.928404 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -24.762 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: 232 Temperature: 1.250000 Total energy: -386.554938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.554938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.600052 (E_RNA) where: Base-Base interactions energy: -223.235 where: short stacking energy: -114.938 Base-Backbone interact. energy: -0.346 local terms energy: -163.019797 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -29.698 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: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -348.085699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.085699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.289168 (E_RNA) where: Base-Base interactions energy: -220.270 where: short stacking energy: -111.079 Base-Backbone interact. energy: -0.595 local terms energy: -127.423858 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -15.818 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: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -330.187390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.187390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.317189 (E_RNA) where: Base-Base interactions energy: -191.103 where: short stacking energy: -88.599 Base-Backbone interact. energy: -1.404 local terms energy: -137.810511 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -689.840703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.840703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.227229 (E_RNA) where: Base-Base interactions energy: -461.460 where: short stacking energy: -219.332 Base-Backbone interact. energy: -0.348 local terms energy: -228.420030 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -61.839 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -650.250801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.250801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.344003 (E_RNA) where: Base-Base interactions energy: -431.589 where: short stacking energy: -213.849 Base-Backbone interact. energy: -0.396 local terms energy: -218.359123 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -61.021 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: 233 Temperature: 1.000000 Total energy: -634.750855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.750855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.778427 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -191.138 Base-Backbone interact. energy: -1.063 local terms energy: -210.962856 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -617.119687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.119687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.347806 (E_RNA) where: Base-Base interactions energy: -407.164 where: short stacking energy: -184.354 Base-Backbone interact. energy: -0.610 local terms energy: -209.574232 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -43.535 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -52.936 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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -579.492817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.492817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.561549 (E_RNA) where: Base-Base interactions energy: -386.881 where: short stacking energy: -185.119 Base-Backbone interact. energy: 1.181 local terms energy: -193.861427 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -498.544184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.544184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.903637 (E_RNA) where: Base-Base interactions energy: -329.398 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.289 local terms energy: -169.216771 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -45.497 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -37.980 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: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -392.335125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.335125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.522084 (E_RNA) where: Base-Base interactions energy: -228.352 where: short stacking energy: -122.368 Base-Backbone interact. energy: -0.280 local terms energy: -163.890910 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -359.367559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.367559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.369404 (E_RNA) where: Base-Base interactions energy: -213.908 where: short stacking energy: -107.136 Base-Backbone interact. energy: -0.436 local terms energy: -145.025840 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -11.566 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: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -353.235005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.235005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.465618 (E_RNA) where: Base-Base interactions energy: -213.416 where: short stacking energy: -107.090 Base-Backbone interact. energy: -0.625 local terms energy: -139.424163 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -17.046 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: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -341.598020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.598020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.865112 (E_RNA) where: Base-Base interactions energy: -193.029 where: short stacking energy: -92.507 Base-Backbone interact. energy: 0.443 local terms energy: -149.279115 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -17.977 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: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -700.757574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.757574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.806139 (E_RNA) where: Base-Base interactions energy: -474.668 where: short stacking energy: -234.998 Base-Backbone interact. energy: -0.714 local terms energy: -225.423821 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -70.731 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: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -647.271146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.271146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.284816 (E_RNA) where: Base-Base interactions energy: -449.545 where: short stacking energy: -212.968 Base-Backbone interact. energy: 0.538 local terms energy: -198.278638 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -56.153 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -624.915888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.915888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.246439 (E_RNA) where: Base-Base interactions energy: -433.457 where: short stacking energy: -194.003 Base-Backbone interact. energy: -0.938 local terms energy: -190.851771 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -47.594 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: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -615.478760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.478760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.478760 (E_RNA) where: Base-Base interactions energy: -410.197 where: short stacking energy: -194.087 Base-Backbone interact. energy: -0.126 local terms energy: -205.155725 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -50.752 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: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -583.340540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.340540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.118845 (E_RNA) where: Base-Base interactions energy: -405.201 where: short stacking energy: -190.444 Base-Backbone interact. energy: -0.634 local terms energy: -178.284329 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -513.044110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.044110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.068021 (E_RNA) where: Base-Base interactions energy: -330.612 where: short stacking energy: -157.857 Base-Backbone interact. energy: 0.596 local terms energy: -183.051979 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -403.785868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.785868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.066501 (E_RNA) where: Base-Base interactions energy: -243.684 where: short stacking energy: -138.622 Base-Backbone interact. energy: -0.083 local terms energy: -160.299971 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -377.028411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.028411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.060169 (E_RNA) where: Base-Base interactions energy: -228.226 where: short stacking energy: -132.194 Base-Backbone interact. energy: -0.623 local terms energy: -148.211402 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -355.526350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.526350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.771634 (E_RNA) where: Base-Base interactions energy: -206.067 where: short stacking energy: -116.773 Base-Backbone interact. energy: -0.292 local terms energy: -149.412954 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -22.389 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: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -342.803848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.803848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.029096 (E_RNA) where: Base-Base interactions energy: -214.871 where: short stacking energy: -102.273 Base-Backbone interact. energy: 1.449 local terms energy: -129.607385 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -24.974 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: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -692.277387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.277387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.682581 (E_RNA) where: Base-Base interactions energy: -471.918 where: short stacking energy: -219.360 Base-Backbone interact. energy: -0.574 local terms energy: -220.190209 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -61.013 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: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -635.504822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.504822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.699078 (E_RNA) where: Base-Base interactions energy: -417.660 where: short stacking energy: -206.790 Base-Backbone interact. energy: 0.136 local terms energy: -218.174433 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -60.467 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: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -614.407007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.407007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.470731 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -194.278 Base-Backbone interact. energy: 0.265 local terms energy: -204.189058 where: bonds (distance) C4'-P energy: -36.676 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -54.355 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -600.009393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.009393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.264054 (E_RNA) where: Base-Base interactions energy: -415.066 where: short stacking energy: -192.472 Base-Backbone interact. energy: -0.366 local terms energy: -184.832068 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -594.273986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.273986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.457782 (E_RNA) where: Base-Base interactions energy: -396.590 where: short stacking energy: -177.689 Base-Backbone interact. energy: 0.835 local terms energy: -198.702921 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -51.236 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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -519.511020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.511020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.193865 (E_RNA) where: Base-Base interactions energy: -333.651 where: short stacking energy: -174.211 Base-Backbone interact. energy: 0.529 local terms energy: -187.071432 where: bonds (distance) C4'-P energy: -42.270 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -55.335 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -369.353773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.353773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.404318 (E_RNA) where: Base-Base interactions energy: -213.681 where: short stacking energy: -121.193 Base-Backbone interact. energy: -0.442 local terms energy: -155.281554 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -25.143 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: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -393.088654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.088654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.346676 (E_RNA) where: Base-Base interactions energy: -245.359 where: short stacking energy: -134.394 Base-Backbone interact. energy: -0.388 local terms energy: -147.600004 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -27.363 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: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -362.311493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.311493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.532133 (E_RNA) where: Base-Base interactions energy: -231.298 where: short stacking energy: -116.600 Base-Backbone interact. energy: -1.528 local terms energy: -129.706099 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -335.159805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.159805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.278590 (E_RNA) where: Base-Base interactions energy: -194.205 where: short stacking energy: -102.391 Base-Backbone interact. energy: -0.238 local terms energy: -140.835784 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -26.843 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: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -701.248556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.248556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.578512 (E_RNA) where: Base-Base interactions energy: -483.238 where: short stacking energy: -224.018 Base-Backbone interact. energy: -1.005 local terms energy: -217.335866 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -46.394 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -64.562 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: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -647.491127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.491127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.668546 (E_RNA) where: Base-Base interactions energy: -438.237 where: short stacking energy: -204.850 Base-Backbone interact. energy: 2.668 local terms energy: -212.099255 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -62.385 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -616.388346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.388346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.435495 (E_RNA) where: Base-Base interactions energy: -414.950 where: short stacking energy: -184.036 Base-Backbone interact. energy: -1.764 local terms energy: -199.721327 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -48.412 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: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -617.457424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.457424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.646548 (E_RNA) where: Base-Base interactions energy: -425.261 where: short stacking energy: -186.836 Base-Backbone interact. energy: -0.586 local terms energy: -191.799717 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.980 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: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -597.539061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.539061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.636198 (E_RNA) where: Base-Base interactions energy: -414.056 where: short stacking energy: -175.284 Base-Backbone interact. energy: -0.420 local terms energy: -183.160796 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -47.929 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: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -505.812770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.812770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.081247 (E_RNA) where: Base-Base interactions energy: -341.826 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.208 local terms energy: -164.047310 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -483.105315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.105315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.199354 (E_RNA) where: Base-Base interactions energy: -314.189 where: short stacking energy: -144.638 Base-Backbone interact. energy: 0.926 local terms energy: -169.936037 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -359.814893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.814893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.126008 (E_RNA) where: Base-Base interactions energy: -213.785 where: short stacking energy: -110.728 Base-Backbone interact. energy: -1.263 local terms energy: -145.077740 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -15.891 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -382.218152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.218152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.492933 (E_RNA) where: Base-Base interactions energy: -220.676 where: short stacking energy: -124.082 Base-Backbone interact. energy: -0.065 local terms energy: -161.752115 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -33.642 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: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -336.426942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.426942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.689544 (E_RNA) where: Base-Base interactions energy: -192.071 where: short stacking energy: -95.484 Base-Backbone interact. energy: 0.449 local terms energy: -145.067409 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -20.642 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: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -698.738767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.738767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.039253 (E_RNA) where: Base-Base interactions energy: -470.364 where: short stacking energy: -227.064 Base-Backbone interact. energy: 1.078 local terms energy: -229.753207 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -50.805 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -65.981 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -662.114374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.114374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.255861 (E_RNA) where: Base-Base interactions energy: -454.008 where: short stacking energy: -218.450 Base-Backbone interact. energy: -1.411 local terms energy: -206.836787 where: bonds (distance) C4'-P energy: -35.401 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -58.886 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: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -623.971152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.971152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.072724 (E_RNA) where: Base-Base interactions energy: -418.592 where: short stacking energy: -183.952 Base-Backbone interact. energy: -1.346 local terms energy: -204.134022 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -598.049710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.049710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.239806 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -184.889 Base-Backbone interact. energy: -1.087 local terms energy: -182.992694 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -52.077 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -589.734892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.734892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.026492 (E_RNA) where: Base-Base interactions energy: -394.518 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.612 local terms energy: -194.896430 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -41.069 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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -491.053862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.053862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.353779 (E_RNA) where: Base-Base interactions energy: -309.004 where: short stacking energy: -144.389 Base-Backbone interact. energy: -0.646 local terms energy: -181.703375 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -36.314 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -35.023 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: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -490.668421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.668421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.717268 (E_RNA) where: Base-Base interactions energy: -319.994 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.208 local terms energy: -170.515729 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -381.299842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.299842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.355768 (E_RNA) where: Base-Base interactions energy: -224.640 where: short stacking energy: -118.251 Base-Backbone interact. energy: -0.793 local terms energy: -155.922621 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -20.056 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: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -378.516265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.516265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.557694 (E_RNA) where: Base-Base interactions energy: -214.851 where: short stacking energy: -110.807 Base-Backbone interact. energy: -0.064 local terms energy: -163.642461 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -32.299 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: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -320.457547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.457547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.537078 (E_RNA) where: Base-Base interactions energy: -184.874 where: short stacking energy: -91.211 Base-Backbone interact. energy: -1.089 local terms energy: -134.573374 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -18.050 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: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -702.892408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.892408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.152384 (E_RNA) where: Base-Base interactions energy: -492.203 where: short stacking energy: -225.067 Base-Backbone interact. energy: -0.271 local terms energy: -210.677725 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -67.897 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: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -665.964698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.964698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.118598 (E_RNA) where: Base-Base interactions energy: -450.480 where: short stacking energy: -221.024 Base-Backbone interact. energy: -0.145 local terms energy: -215.493780 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -58.843 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: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -615.298307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.298307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.664839 (E_RNA) where: Base-Base interactions energy: -419.308 where: short stacking energy: -190.220 Base-Backbone interact. energy: -0.319 local terms energy: -196.037875 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -569.715133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.715133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.773480 (E_RNA) where: Base-Base interactions energy: -400.769 where: short stacking energy: -179.282 Base-Backbone interact. energy: -0.438 local terms energy: -168.567144 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -43.842 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: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -599.108109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.108109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.156553 (E_RNA) where: Base-Base interactions energy: -410.850 where: short stacking energy: -195.484 Base-Backbone interact. energy: -0.759 local terms energy: -187.547790 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -37.696 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -49.214 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -479.507695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.507695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.868557 (E_RNA) where: Base-Base interactions energy: -302.395 where: short stacking energy: -145.707 Base-Backbone interact. energy: 3.022 local terms energy: -180.495619 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -32.445 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: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -475.085113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.085113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.432907 (E_RNA) where: Base-Base interactions energy: -300.767 where: short stacking energy: -149.312 Base-Backbone interact. energy: -0.578 local terms energy: -174.087441 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -33.815 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: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -365.070641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.070641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.113783 (E_RNA) where: Base-Base interactions energy: -209.086 where: short stacking energy: -108.262 Base-Backbone interact. energy: -0.611 local terms energy: -155.415984 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -21.496 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: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -332.562511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.562511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.665892 (E_RNA) where: Base-Base interactions energy: -209.511 where: short stacking energy: -97.544 Base-Backbone interact. energy: -0.754 local terms energy: -122.401504 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -8.897 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -323.469261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.469261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.004317 (E_RNA) where: Base-Base interactions energy: -204.978 where: short stacking energy: -102.878 Base-Backbone interact. energy: 4.316 local terms energy: -123.342422 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -696.129327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.129327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.138066 (E_RNA) where: Base-Base interactions energy: -463.318 where: short stacking energy: -224.009 Base-Backbone interact. energy: 1.567 local terms energy: -234.387022 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -67.501 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: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -638.120489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.120489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.429486 (E_RNA) where: Base-Base interactions energy: -416.131 where: short stacking energy: -208.832 Base-Backbone interact. energy: 0.922 local terms energy: -223.220413 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -44.001 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -64.217 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -618.957811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.957811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.005277 (E_RNA) where: Base-Base interactions energy: -412.011 where: short stacking energy: -196.240 Base-Backbone interact. energy: -0.612 local terms energy: -206.382136 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -59.197 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: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -584.684357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.684357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.837484 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -176.722 Base-Backbone interact. energy: -0.733 local terms energy: -174.278701 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -41.527 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: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -566.354482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.354482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.453255 (E_RNA) where: Base-Base interactions energy: -392.240 where: short stacking energy: -193.493 Base-Backbone interact. energy: 0.341 local terms energy: -174.554500 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -514.860542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.860542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.020076 (E_RNA) where: Base-Base interactions energy: -349.760 where: short stacking energy: -165.353 Base-Backbone interact. energy: 1.074 local terms energy: -166.334334 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -478.481757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.481757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.780631 (E_RNA) where: Base-Base interactions energy: -301.764 where: short stacking energy: -137.514 Base-Backbone interact. energy: -0.478 local terms energy: -176.539221 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -38.945 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: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -368.289002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.289002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.452494 (E_RNA) where: Base-Base interactions energy: -221.393 where: short stacking energy: -123.445 Base-Backbone interact. energy: -0.494 local terms energy: -146.564933 where: bonds (distance) C4'-P energy: -33.549 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -335.590899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.590899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.777502 (E_RNA) where: Base-Base interactions energy: -199.886 where: short stacking energy: -101.784 Base-Backbone interact. energy: -0.524 local terms energy: -135.367254 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -345.434722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.434722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.537678 (E_RNA) where: Base-Base interactions energy: -205.788 where: short stacking energy: -100.176 Base-Backbone interact. energy: -0.426 local terms energy: -139.323485 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -17.716 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: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -662.580953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.580953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.603482 (E_RNA) where: Base-Base interactions energy: -444.806 where: short stacking energy: -210.243 Base-Backbone interact. energy: -1.351 local terms energy: -216.446735 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -59.240 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: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -679.961617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.961617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.069351 (E_RNA) where: Base-Base interactions energy: -458.284 where: short stacking energy: -224.152 Base-Backbone interact. energy: -0.539 local terms energy: -221.246142 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -39.497 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -63.448 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: 240 Temperature: 1.000000 Total energy: -618.313055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.313055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.414143 (E_RNA) where: Base-Base interactions energy: -413.842 where: short stacking energy: -183.919 Base-Backbone interact. energy: -0.599 local terms energy: -203.972505 where: bonds (distance) C4'-P energy: -34.727 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -36.574 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -605.385412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.385412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.490532 (E_RNA) where: Base-Base interactions energy: -407.813 where: short stacking energy: -190.076 Base-Backbone interact. energy: -0.464 local terms energy: -197.212883 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -54.219 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -582.832650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.888833 (E_RNA) where: Base-Base interactions energy: -402.273 where: short stacking energy: -178.540 Base-Backbone interact. energy: -0.416 local terms energy: -180.200469 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -40.457 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: 240 Temperature: 1.150000 Total energy: -518.139667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.139667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.197977 (E_RNA) where: Base-Base interactions energy: -321.232 where: short stacking energy: -165.803 Base-Backbone interact. energy: -0.148 local terms energy: -196.818251 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -443.072700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.072700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.299717 (E_RNA) where: Base-Base interactions energy: -282.418 where: short stacking energy: -129.470 Base-Backbone interact. energy: -0.321 local terms energy: -160.560668 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -36.817 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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -376.867802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.867802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.091849 (E_RNA) where: Base-Base interactions energy: -227.462 where: short stacking energy: -131.934 Base-Backbone interact. energy: -0.180 local terms energy: -149.449364 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -34.083 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -358.970950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.970950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.000419 (E_RNA) where: Base-Base interactions energy: -213.229 where: short stacking energy: -106.962 Base-Backbone interact. energy: 0.614 local terms energy: -146.385357 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -16.305 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: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -345.414199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.414199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.713455 (E_RNA) where: Base-Base interactions energy: -200.963 where: short stacking energy: -99.955 Base-Backbone interact. energy: -0.564 local terms energy: -144.186890 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -28.890 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: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -671.016044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.016044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.108075 (E_RNA) where: Base-Base interactions energy: -450.284 where: short stacking energy: -204.496 Base-Backbone interact. energy: -0.304 local terms energy: -220.520162 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -53.476 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: 241 Temperature: 0.950000 Total energy: -630.200911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.200911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.608875 (E_RNA) where: Base-Base interactions energy: -430.861 where: short stacking energy: -186.135 Base-Backbone interact. energy: -0.424 local terms energy: -199.323632 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -671.172738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.172738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.602195 (E_RNA) where: Base-Base interactions energy: -461.469 where: short stacking energy: -223.076 Base-Backbone interact. energy: -0.252 local terms energy: -209.880345 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -67.279 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: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -589.934619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.934619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.040417 (E_RNA) where: Base-Base interactions energy: -406.921 where: short stacking energy: -188.900 Base-Backbone interact. energy: -0.199 local terms energy: -182.920826 where: bonds (distance) C4'-P energy: -35.434 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -572.859036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.859036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.198135 (E_RNA) where: Base-Base interactions energy: -379.674 where: short stacking energy: -177.078 Base-Backbone interact. energy: 0.019 local terms energy: -193.543493 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -483.938790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.938790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.130356 (E_RNA) where: Base-Base interactions energy: -304.219 where: short stacking energy: -146.718 Base-Backbone interact. energy: -1.224 local terms energy: -178.687390 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -43.603 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: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -481.249300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.249300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.791003 (E_RNA) where: Base-Base interactions energy: -311.739 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.267 local terms energy: -169.784263 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -38.008 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: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -378.144552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.144552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.303306 (E_RNA) where: Base-Base interactions energy: -234.153 where: short stacking energy: -126.086 Base-Backbone interact. energy: -1.375 local terms energy: -142.775547 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -349.641547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.641547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.732454 (E_RNA) where: Base-Base interactions energy: -201.739 where: short stacking energy: -102.376 Base-Backbone interact. energy: -0.342 local terms energy: -147.650653 where: bonds (distance) C4'-P energy: -37.607 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -16.754 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: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -340.867512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.867512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.229730 (E_RNA) where: Base-Base interactions energy: -196.515 where: short stacking energy: -101.759 Base-Backbone interact. energy: -0.581 local terms energy: -144.133407 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -14.914 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -661.716694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.716694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.130771 (E_RNA) where: Base-Base interactions energy: -449.018 where: short stacking energy: -211.175 Base-Backbone interact. energy: 0.114 local terms energy: -213.226135 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -58.261 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: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -620.494168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.494168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.525528 (E_RNA) where: Base-Base interactions energy: -419.175 where: short stacking energy: -191.116 Base-Backbone interact. energy: -0.505 local terms energy: -200.845515 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.982 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: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -595.549341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.549341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.080853 (E_RNA) where: Base-Base interactions energy: -392.999 where: short stacking energy: -177.425 Base-Backbone interact. energy: -1.114 local terms energy: -201.967802 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -50.552 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: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -648.098699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.098699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.259700 (E_RNA) where: Base-Base interactions energy: -435.312 where: short stacking energy: -207.328 Base-Backbone interact. energy: -0.602 local terms energy: -212.345968 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -63.638 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -582.607291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.607291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.891789 (E_RNA) where: Base-Base interactions energy: -398.770 where: short stacking energy: -184.862 Base-Backbone interact. energy: -1.097 local terms energy: -183.024747 where: bonds (distance) C4'-P energy: -37.794 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -486.927213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.927213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.110298 (E_RNA) where: Base-Base interactions energy: -307.674 where: short stacking energy: -147.271 Base-Backbone interact. energy: -2.132 local terms energy: -177.303997 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -41.351 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -445.635344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.635344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.879064 (E_RNA) where: Base-Base interactions energy: -291.823 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.117 local terms energy: -153.939575 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -37.365 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: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -369.482394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.482394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.555008 (E_RNA) where: Base-Base interactions energy: -226.454 where: short stacking energy: -127.472 Base-Backbone interact. energy: 0.696 local terms energy: -143.796690 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -352.228214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.228214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.529626 (E_RNA) where: Base-Base interactions energy: -211.021 where: short stacking energy: -115.540 Base-Backbone interact. energy: -0.441 local terms energy: -141.067918 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -332.809039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.809039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.810403 (E_RNA) where: Base-Base interactions energy: -209.995 where: short stacking energy: -109.041 Base-Backbone interact. energy: 1.402 local terms energy: -124.217772 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -18.932 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: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -664.243482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.243482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.279147 (E_RNA) where: Base-Base interactions energy: -451.719 where: short stacking energy: -203.541 Base-Backbone interact. energy: -0.749 local terms energy: -211.811588 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -55.530 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -629.254196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.254196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.281774 (E_RNA) where: Base-Base interactions energy: -421.043 where: short stacking energy: -186.464 Base-Backbone interact. energy: -0.435 local terms energy: -207.803963 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -52.182 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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -637.141099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.141099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.299224 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -186.790 Base-Backbone interact. energy: -1.084 local terms energy: -207.427121 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -31.163 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -643.323136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.323136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.586691 (E_RNA) where: Base-Base interactions energy: -436.855 where: short stacking energy: -212.720 Base-Backbone interact. energy: -0.364 local terms energy: -206.367653 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -60.770 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -577.864632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.864632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.050244 (E_RNA) where: Base-Base interactions energy: -371.746 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.930 local terms energy: -205.374980 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -46.255 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: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -513.612062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.612062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.022372 (E_RNA) where: Base-Base interactions energy: -328.227 where: short stacking energy: -160.303 Base-Backbone interact. energy: -1.590 local terms energy: -184.205064 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -40.508 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: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -387.097906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.097906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.297166 (E_RNA) where: Base-Base interactions energy: -246.138 where: short stacking energy: -103.816 Base-Backbone interact. energy: -0.898 local terms energy: -140.261327 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -372.438509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.438509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.438509 (E_RNA) where: Base-Base interactions energy: -214.183 where: short stacking energy: -107.578 Base-Backbone interact. energy: -0.402 local terms energy: -157.853377 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -49.992 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -20.219 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: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -372.160635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.160635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.222652 (E_RNA) where: Base-Base interactions energy: -219.850 where: short stacking energy: -116.984 Base-Backbone interact. energy: 0.458 local terms energy: -152.830729 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -22.775 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: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -330.403672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.403672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.452080 (E_RNA) where: Base-Base interactions energy: -191.607 where: short stacking energy: -96.964 Base-Backbone interact. energy: -0.498 local terms energy: -138.347474 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -23.598 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: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -637.697899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.697899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.888481 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -207.791 Base-Backbone interact. energy: -1.020 local terms energy: -211.664855 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -57.774 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -616.546804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.546804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.596789 (E_RNA) where: Base-Base interactions energy: -426.555 where: short stacking energy: -196.668 Base-Backbone interact. energy: -0.343 local terms energy: -189.698684 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -42.680 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: 244 Temperature: 1.000000 Total energy: -661.187200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.187200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.207309 (E_RNA) where: Base-Base interactions energy: -453.950 where: short stacking energy: -218.622 Base-Backbone interact. energy: -0.274 local terms energy: -206.983527 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -45.810 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -61.682 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: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -618.137360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.137360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.305647 (E_RNA) where: Base-Base interactions energy: -415.687 where: short stacking energy: -183.511 Base-Backbone interact. energy: 0.030 local terms energy: -202.648046 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -45.803 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -54.312 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: 244 Temperature: 1.100000 Total energy: -591.090390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.090390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.101668 (E_RNA) where: Base-Base interactions energy: -404.666 where: short stacking energy: -181.437 Base-Backbone interact. energy: -0.493 local terms energy: -185.943275 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -48.021 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: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -495.414081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.414081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.695247 (E_RNA) where: Base-Base interactions energy: -322.024 where: short stacking energy: -153.651 Base-Backbone interact. energy: -0.294 local terms energy: -173.377272 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -371.147020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.147020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.147020 (E_RNA) where: Base-Base interactions energy: -217.826 where: short stacking energy: -118.449 Base-Backbone interact. energy: -0.843 local terms energy: -152.477585 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -23.898 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: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -353.959152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.959152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.132181 (E_RNA) where: Base-Base interactions energy: -215.538 where: short stacking energy: -119.133 Base-Backbone interact. energy: -0.985 local terms energy: -137.608623 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -21.217 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: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -377.372401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.372401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.621274 (E_RNA) where: Base-Base interactions energy: -223.344 where: short stacking energy: -119.420 Base-Backbone interact. energy: -0.468 local terms energy: -153.809543 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -346.989713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.989713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.995719 (E_RNA) where: Base-Base interactions energy: -215.991 where: short stacking energy: -116.862 Base-Backbone interact. energy: -0.685 local terms energy: -130.320031 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -635.907987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.907987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.036876 (E_RNA) where: Base-Base interactions energy: -417.931 where: short stacking energy: -208.813 Base-Backbone interact. energy: -0.132 local terms energy: -217.974279 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -55.691 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: 5 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -673.751432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.751432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.799642 (E_RNA) where: Base-Base interactions energy: -454.447 where: short stacking energy: -225.922 Base-Backbone interact. energy: -0.682 local terms energy: -218.670004 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -39.033 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -65.713 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: 245 Temperature: 1.000000 Total energy: -597.779175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.779175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.882970 (E_RNA) where: Base-Base interactions energy: -417.499 where: short stacking energy: -181.223 Base-Backbone interact. energy: 0.492 local terms energy: -180.875871 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -41.019 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: 245 Temperature: 1.050000 Total energy: -617.624581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.624581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.819187 (E_RNA) where: Base-Base interactions energy: -413.567 where: short stacking energy: -193.069 Base-Backbone interact. energy: -0.536 local terms energy: -203.716395 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -599.723509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.723509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.885505 (E_RNA) where: Base-Base interactions energy: -410.095 where: short stacking energy: -187.345 Base-Backbone interact. energy: -0.573 local terms energy: -189.216866 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -506.265397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.265397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.279411 (E_RNA) where: Base-Base interactions energy: -322.981 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.589 local terms energy: -182.709289 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -386.628810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.628810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.670484 (E_RNA) where: Base-Base interactions energy: -240.188 where: short stacking energy: -119.237 Base-Backbone interact. energy: -0.243 local terms energy: -146.239225 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -391.605905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.605905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.055021 (E_RNA) where: Base-Base interactions energy: -242.278 where: short stacking energy: -121.482 Base-Backbone interact. energy: 1.687 local terms energy: -151.464804 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -25.507 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -368.314585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.314585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.651412 (E_RNA) where: Base-Base interactions energy: -220.157 where: short stacking energy: -118.419 Base-Backbone interact. energy: 0.145 local terms energy: -148.638968 where: bonds (distance) C4'-P energy: -39.287 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -19.336 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: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -353.790231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.790231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.930226 (E_RNA) where: Base-Base interactions energy: -198.095 where: short stacking energy: -107.466 Base-Backbone interact. energy: -0.228 local terms energy: -155.607552 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -27.711 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: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -695.308093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.308093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.402148 (E_RNA) where: Base-Base interactions energy: -462.207 where: short stacking energy: -225.024 Base-Backbone interact. energy: -0.458 local terms energy: -232.737865 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -65.029 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -624.971819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.971819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.269570 (E_RNA) where: Base-Base interactions energy: -412.253 where: short stacking energy: -201.270 Base-Backbone interact. energy: -0.312 local terms energy: -212.705161 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -57.657 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: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -631.396624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.396624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.764692 (E_RNA) where: Base-Base interactions energy: -434.830 where: short stacking energy: -204.491 Base-Backbone interact. energy: 0.949 local terms energy: -197.883068 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -55.586 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -588.291717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.291717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.530289 (E_RNA) where: Base-Base interactions energy: -404.255 where: short stacking energy: -186.774 Base-Backbone interact. energy: 5.308 local terms energy: -189.583338 where: bonds (distance) C4'-P energy: -33.929 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -607.687264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.687264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.770579 (E_RNA) where: Base-Base interactions energy: -407.308 where: short stacking energy: -188.666 Base-Backbone interact. energy: -0.499 local terms energy: -199.964100 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -49.654 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: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -527.187513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.187513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.756799 (E_RNA) where: Base-Base interactions energy: -354.554 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.388 local terms energy: -172.814321 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -414.697379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.697379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.892460 (E_RNA) where: Base-Base interactions energy: -248.493 where: short stacking energy: -143.220 Base-Backbone interact. energy: -0.493 local terms energy: -165.906328 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -388.264699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.264699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.408007 (E_RNA) where: Base-Base interactions energy: -229.668 where: short stacking energy: -122.176 Base-Backbone interact. energy: -0.367 local terms energy: -158.372517 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -24.258 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: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -347.668266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.668266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.732827 (E_RNA) where: Base-Base interactions energy: -215.412 where: short stacking energy: -106.948 Base-Backbone interact. energy: -0.223 local terms energy: -132.098290 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -29.908 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: 246 Temperature: 1.350000 Total energy: -327.268687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.268687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.401231 (E_RNA) where: Base-Base interactions energy: -191.565 where: short stacking energy: -98.500 Base-Backbone interact. energy: -0.213 local terms energy: -135.624078 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -17.111 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: 247 Temperature: 0.900000 Total energy: -691.257865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.257865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.267600 (E_RNA) where: Base-Base interactions energy: -464.918 where: short stacking energy: -210.063 Base-Backbone interact. energy: -0.433 local terms energy: -225.916268 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -63.637 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -641.881565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.881565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.994852 (E_RNA) where: Base-Base interactions energy: -417.758 where: short stacking energy: -197.900 Base-Backbone interact. energy: -0.334 local terms energy: -223.902677 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -48.226 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -56.530 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: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -619.608889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.608889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.430085 (E_RNA) where: Base-Base interactions energy: -428.714 where: short stacking energy: -208.748 Base-Backbone interact. energy: 5.147 local terms energy: -196.862512 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -58.463 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -604.427077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.427077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.617659 (E_RNA) where: Base-Base interactions energy: -404.998 where: short stacking energy: -189.792 Base-Backbone interact. energy: -0.818 local terms energy: -198.801169 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -48.580 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: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -575.872547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.872547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.921736 (E_RNA) where: Base-Base interactions energy: -379.421 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.211 local terms energy: -196.289734 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -507.758335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.758335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.996037 (E_RNA) where: Base-Base interactions energy: -333.903 where: short stacking energy: -161.388 Base-Backbone interact. energy: 0.118 local terms energy: -174.210659 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -42.616 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -391.961931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.961931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.043144 (E_RNA) where: Base-Base interactions energy: -239.892 where: short stacking energy: -139.884 Base-Backbone interact. energy: 0.136 local terms energy: -152.287552 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -371.128764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.128764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.139285 (E_RNA) where: Base-Base interactions energy: -225.044 where: short stacking energy: -121.182 Base-Backbone interact. energy: 3.437 local terms energy: -149.531631 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -25.690 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: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -357.184223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.184223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.555587 (E_RNA) where: Base-Base interactions energy: -221.029 where: short stacking energy: -125.222 Base-Backbone interact. energy: -0.300 local terms energy: -136.226162 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -20.842 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: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -368.306074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.306074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.676165 (E_RNA) where: Base-Base interactions energy: -227.232 where: short stacking energy: -114.503 Base-Backbone interact. energy: 0.298 local terms energy: -141.742366 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -24.183 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: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -695.208809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.208809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.536821 (E_RNA) where: Base-Base interactions energy: -462.815 where: short stacking energy: -228.440 Base-Backbone interact. energy: 0.945 local terms energy: -233.666761 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -67.296 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: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -633.680808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.680808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.723179 (E_RNA) where: Base-Base interactions energy: -424.885 where: short stacking energy: -196.548 Base-Backbone interact. energy: -0.472 local terms energy: -208.366758 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -627.745897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.745897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.814773 (E_RNA) where: Base-Base interactions energy: -422.510 where: short stacking energy: -204.375 Base-Backbone interact. energy: -0.313 local terms energy: -204.991297 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -37.454 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -60.213 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: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -602.034535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.034535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.193405 (E_RNA) where: Base-Base interactions energy: -410.249 where: short stacking energy: -191.417 Base-Backbone interact. energy: -0.604 local terms energy: -191.340858 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -47.415 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: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -572.922368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.922368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.532761 (E_RNA) where: Base-Base interactions energy: -381.157 where: short stacking energy: -175.277 Base-Backbone interact. energy: 0.187 local terms energy: -192.562354 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -46.596 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: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -497.638628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.638628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.775184 (E_RNA) where: Base-Base interactions energy: -316.780 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.143 local terms energy: -180.852086 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -43.866 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: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -411.558183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.558183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.633531 (E_RNA) where: Base-Base interactions energy: -246.591 where: short stacking energy: -142.688 Base-Backbone interact. energy: -1.217 local terms energy: -163.826354 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -30.762 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: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -374.464724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.464724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.517036 (E_RNA) where: Base-Base interactions energy: -227.230 where: short stacking energy: -119.665 Base-Backbone interact. energy: -1.969 local terms energy: -145.318036 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -23.614 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: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -374.973015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.973015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.189306 (E_RNA) where: Base-Base interactions energy: -220.787 where: short stacking energy: -108.729 Base-Backbone interact. energy: 1.610 local terms energy: -156.012675 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -24.979 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: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -350.468143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.468143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.476716 (E_RNA) where: Base-Base interactions energy: -217.023 where: short stacking energy: -117.992 Base-Backbone interact. energy: 0.698 local terms energy: -134.151639 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -692.578560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.578560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.010925 (E_RNA) where: Base-Base interactions energy: -469.681 where: short stacking energy: -224.610 Base-Backbone interact. energy: -1.117 local terms energy: -222.212583 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -66.924 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: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -661.761007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.761007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.968840 (E_RNA) where: Base-Base interactions energy: -448.667 where: short stacking energy: -219.452 Base-Backbone interact. energy: -0.074 local terms energy: -213.228622 where: bonds (distance) C4'-P energy: -32.429 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -63.165 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -616.403313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.403313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.403313 (E_RNA) where: Base-Base interactions energy: -415.160 where: short stacking energy: -200.988 Base-Backbone interact. energy: -0.846 local terms energy: -200.397290 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -52.336 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: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -587.040218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.040218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.168252 (E_RNA) where: Base-Base interactions energy: -389.040 where: short stacking energy: -195.896 Base-Backbone interact. energy: 0.473 local terms energy: -198.601266 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -52.605 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -581.952033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.952033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.153520 (E_RNA) where: Base-Base interactions energy: -396.891 where: short stacking energy: -186.606 Base-Backbone interact. energy: 1.803 local terms energy: -187.065794 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -525.496378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.496378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.656012 (E_RNA) where: Base-Base interactions energy: -337.802 where: short stacking energy: -168.985 Base-Backbone interact. energy: 0.474 local terms energy: -188.328064 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -381.973564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.973564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.049133 (E_RNA) where: Base-Base interactions energy: -222.406 where: short stacking energy: -116.381 Base-Backbone interact. energy: -0.265 local terms energy: -159.377983 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -39.296 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -28.223 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: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -389.003845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.003845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.093209 (E_RNA) where: Base-Base interactions energy: -237.854 where: short stacking energy: -112.922 Base-Backbone interact. energy: -0.694 local terms energy: -150.545836 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -23.966 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: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -379.595162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.595162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.706362 (E_RNA) where: Base-Base interactions energy: -234.722 where: short stacking energy: -132.919 Base-Backbone interact. energy: -0.217 local terms energy: -144.767456 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -340.488395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.488395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.892912 (E_RNA) where: Base-Base interactions energy: -189.807 where: short stacking energy: -84.851 Base-Backbone interact. energy: 1.227 local terms energy: -152.313459 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -36.265 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -12.921 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -688.378537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.378537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.473225 (E_RNA) where: Base-Base interactions energy: -452.325 where: short stacking energy: -224.954 Base-Backbone interact. energy: 1.037 local terms energy: -237.184939 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -66.710 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -642.458946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.458946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.741016 (E_RNA) where: Base-Base interactions energy: -425.639 where: short stacking energy: -214.287 Base-Backbone interact. energy: -0.687 local terms energy: -216.414444 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -61.925 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: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -609.631284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.631284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.804473 (E_RNA) where: Base-Base interactions energy: -413.701 where: short stacking energy: -192.909 Base-Backbone interact. energy: 1.770 local terms energy: -197.874327 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -596.166401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.166401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.277109 (E_RNA) where: Base-Base interactions energy: -400.441 where: short stacking energy: -183.146 Base-Backbone interact. energy: -1.231 local terms energy: -194.604676 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -49.258 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: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -569.931466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.931466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.167753 (E_RNA) where: Base-Base interactions energy: -383.578 where: short stacking energy: -173.098 Base-Backbone interact. energy: -0.635 local terms energy: -185.954080 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -528.720471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.720471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.044174 (E_RNA) where: Base-Base interactions energy: -348.805 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.443 local terms energy: -180.796536 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 1.324 (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: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -397.863689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.863689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.924581 (E_RNA) where: Base-Base interactions energy: -235.857 where: short stacking energy: -137.858 Base-Backbone interact. energy: -0.662 local terms energy: -161.405654 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -367.719359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.719359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.008616 (E_RNA) where: Base-Base interactions energy: -205.440 where: short stacking energy: -109.166 Base-Backbone interact. energy: -0.682 local terms energy: -161.887109 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -19.297 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: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -348.410974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.410974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.456534 (E_RNA) where: Base-Base interactions energy: -221.286 where: short stacking energy: -112.379 Base-Backbone interact. energy: -0.974 local terms energy: -126.196701 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -17.503 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: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -356.549015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.549015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.600919 (E_RNA) where: Base-Base interactions energy: -211.889 where: short stacking energy: -105.096 Base-Backbone interact. energy: -0.743 local terms energy: -143.969095 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -21.952 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: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -691.716554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.716554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.929542 (E_RNA) where: Base-Base interactions energy: -466.565 where: short stacking energy: -228.182 Base-Backbone interact. energy: -0.545 local terms energy: -224.819247 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -67.925 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: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -647.263445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.263445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.414200 (E_RNA) where: Base-Base interactions energy: -441.912 where: short stacking energy: -202.323 Base-Backbone interact. energy: -0.263 local terms energy: -205.239308 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -58.549 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: 251 Temperature: 1.000000 Total energy: -615.929295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.929295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.488700 (E_RNA) where: Base-Base interactions energy: -412.085 where: short stacking energy: -197.160 Base-Backbone interact. energy: -1.138 local terms energy: -203.265950 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -628.558858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.558858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.842122 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -199.124 Base-Backbone interact. energy: -0.539 local terms energy: -206.071352 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -53.968 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -563.409918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.409918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.660138 (E_RNA) where: Base-Base interactions energy: -374.802 where: short stacking energy: -174.688 Base-Backbone interact. energy: -0.382 local terms energy: -188.475654 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -41.815 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: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -532.437715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.437715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.514131 (E_RNA) where: Base-Base interactions energy: -357.718 where: short stacking energy: -177.674 Base-Backbone interact. energy: -0.558 local terms energy: -174.237792 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -49.683 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: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -388.641727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.641727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.705907 (E_RNA) where: Base-Base interactions energy: -232.527 where: short stacking energy: -134.087 Base-Backbone interact. energy: -1.091 local terms energy: -155.088164 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -22.066 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: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -374.109365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.109365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.133884 (E_RNA) where: Base-Base interactions energy: -232.534 where: short stacking energy: -105.710 Base-Backbone interact. energy: -0.413 local terms energy: -141.187219 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -22.860 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: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -352.415022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.415022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.685860 (E_RNA) where: Base-Base interactions energy: -215.578 where: short stacking energy: -110.666 Base-Backbone interact. energy: 0.382 local terms energy: -137.489388 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -345.571889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.571889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.679863 (E_RNA) where: Base-Base interactions energy: -201.259 where: short stacking energy: -105.851 Base-Backbone interact. energy: 1.250 local terms energy: -145.671182 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -17.690 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: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -690.797917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.797917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.841907 (E_RNA) where: Base-Base interactions energy: -459.146 where: short stacking energy: -231.957 Base-Backbone interact. energy: -0.170 local terms energy: -231.525770 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -51.295 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -67.434 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: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -660.792713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.792713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.966320 (E_RNA) where: Base-Base interactions energy: -456.314 where: short stacking energy: -223.597 Base-Backbone interact. energy: 0.774 local terms energy: -205.426061 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -65.667 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: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -620.308530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.308530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.427643 (E_RNA) where: Base-Base interactions energy: -411.140 where: short stacking energy: -197.918 Base-Backbone interact. energy: -0.109 local terms energy: -209.178815 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -45.852 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -51.971 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: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -596.483708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.483708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.493380 (E_RNA) where: Base-Base interactions energy: -420.915 where: short stacking energy: -187.511 Base-Backbone interact. energy: -1.052 local terms energy: -174.526618 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -44.155 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: 252 Temperature: 1.100000 Total energy: -572.629352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.629352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.979608 (E_RNA) where: Base-Base interactions energy: -387.204 where: short stacking energy: -181.662 Base-Backbone interact. energy: -0.363 local terms energy: -185.412323 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -505.787432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.787432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.839338 (E_RNA) where: Base-Base interactions energy: -320.637 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.705 local terms energy: -184.496497 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -42.416 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: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -416.314137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.314137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.432897 (E_RNA) where: Base-Base interactions energy: -243.951 where: short stacking energy: -114.590 Base-Backbone interact. energy: -0.527 local terms energy: -171.954755 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -28.523 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: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -359.329350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.329350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.588940 (E_RNA) where: Base-Base interactions energy: -212.231 where: short stacking energy: -112.898 Base-Backbone interact. energy: -0.177 local terms energy: -147.181206 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -23.630 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: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -384.446684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.446684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.617851 (E_RNA) where: Base-Base interactions energy: -221.928 where: short stacking energy: -100.788 Base-Backbone interact. energy: 0.534 local terms energy: -163.223998 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -28.212 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: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -333.113592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.113592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.143235 (E_RNA) where: Base-Base interactions energy: -194.853 where: short stacking energy: -100.402 Base-Backbone interact. energy: -0.455 local terms energy: -137.835208 where: bonds (distance) C4'-P energy: -34.831 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -14.891 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: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -681.207021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.207021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.508246 (E_RNA) where: Base-Base interactions energy: -460.729 where: short stacking energy: -217.552 Base-Backbone interact. energy: -1.002 local terms energy: -219.777553 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -60.875 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -680.669804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.669804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.995748 (E_RNA) where: Base-Base interactions energy: -468.534 where: short stacking energy: -235.408 Base-Backbone interact. energy: -0.069 local terms energy: -212.392852 where: bonds (distance) C4'-P energy: -32.266 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -29.989 tors. eta vs tors. theta energy: -68.298 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: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -625.500364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.500364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.648489 (E_RNA) where: Base-Base interactions energy: -421.994 where: short stacking energy: -201.494 Base-Backbone interact. energy: -0.226 local terms energy: -203.428319 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -52.049 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: 253 Temperature: 1.050000 Total energy: -583.823849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.823849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.687572 (E_RNA) where: Base-Base interactions energy: -393.324 where: short stacking energy: -184.625 Base-Backbone interact. energy: -1.826 local terms energy: -189.537876 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -46.366 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: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -589.175208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.175208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.493998 (E_RNA) where: Base-Base interactions energy: -405.106 where: short stacking energy: -183.860 Base-Backbone interact. energy: -0.903 local terms energy: -183.484615 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -49.244 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: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -502.494972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.494972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.632870 (E_RNA) where: Base-Base interactions energy: -325.439 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.633 local terms energy: -176.560874 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -417.622124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.622124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.715517 (E_RNA) where: Base-Base interactions energy: -253.563 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.439 local terms energy: -163.712892 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -35.247 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: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -359.138079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.138079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.280450 (E_RNA) where: Base-Base interactions energy: -212.110 where: short stacking energy: -108.336 Base-Backbone interact. energy: -1.012 local terms energy: -146.158998 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -358.184142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.184142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.642215 (E_RNA) where: Base-Base interactions energy: -196.181 where: short stacking energy: -106.056 Base-Backbone interact. energy: 0.014 local terms energy: -162.474766 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -342.396018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.396018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.407026 (E_RNA) where: Base-Base interactions energy: -202.963 where: short stacking energy: -96.406 Base-Backbone interact. energy: -1.253 local terms energy: -138.191570 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -15.196 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: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -687.959634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.959634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.022411 (E_RNA) where: Base-Base interactions energy: -462.225 where: short stacking energy: -231.327 Base-Backbone interact. energy: -0.331 local terms energy: -225.466535 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -60.857 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -680.941660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.941660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.028743 (E_RNA) where: Base-Base interactions energy: -454.223 where: short stacking energy: -229.785 Base-Backbone interact. energy: -0.726 local terms energy: -226.079503 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -40.871 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -64.896 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -630.513132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.513132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.691643 (E_RNA) where: Base-Base interactions energy: -421.082 where: short stacking energy: -196.684 Base-Backbone interact. energy: -1.401 local terms energy: -208.208823 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -53.480 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: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -590.365257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.365257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.994353 (E_RNA) where: Base-Base interactions energy: -404.049 where: short stacking energy: -192.323 Base-Backbone interact. energy: -0.564 local terms energy: -186.381723 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -597.068180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.068180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.259020 (E_RNA) where: Base-Base interactions energy: -409.047 where: short stacking energy: -193.034 Base-Backbone interact. energy: 1.000 local terms energy: -189.212494 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -510.535407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.535407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.738785 (E_RNA) where: Base-Base interactions energy: -333.796 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.800 local terms energy: -176.141966 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -43.275 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -399.249581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.249581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.314940 (E_RNA) where: Base-Base interactions energy: -237.610 where: short stacking energy: -117.187 Base-Backbone interact. energy: -0.513 local terms energy: -161.192281 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -25.772 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: 8, replica: 10 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -356.666905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.666905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.688274 (E_RNA) where: Base-Base interactions energy: -217.940 where: short stacking energy: -116.288 Base-Backbone interact. energy: -0.358 local terms energy: -138.390041 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -362.847780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.847780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.941013 (E_RNA) where: Base-Base interactions energy: -234.292 where: short stacking energy: -121.506 Base-Backbone interact. energy: 0.281 local terms energy: -128.929824 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -362.203185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.203185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.312383 (E_RNA) where: Base-Base interactions energy: -220.811 where: short stacking energy: -104.039 Base-Backbone interact. energy: -0.418 local terms energy: -141.083448 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -21.857 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: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -687.304329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.304329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.728369 (E_RNA) where: Base-Base interactions energy: -459.329 where: short stacking energy: -226.454 Base-Backbone interact. energy: 3.333 local terms energy: -231.731567 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -43.931 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -61.962 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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -672.472266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.472266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.744258 (E_RNA) where: Base-Base interactions energy: -451.257 where: short stacking energy: -222.307 Base-Backbone interact. energy: 0.425 local terms energy: -221.912275 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -64.899 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: 255 Temperature: 1.000000 Total energy: -600.763714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.842882 (E_RNA) where: Base-Base interactions energy: -405.104 where: short stacking energy: -186.033 Base-Backbone interact. energy: -1.183 local terms energy: -194.555710 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -47.065 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: 255 Temperature: 1.050000 Total energy: -608.783002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.783002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.235617 (E_RNA) where: Base-Base interactions energy: -412.760 where: short stacking energy: -192.302 Base-Backbone interact. energy: -0.139 local terms energy: -196.337167 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -53.089 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: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -584.770075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.770075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.893083 (E_RNA) where: Base-Base interactions energy: -397.364 where: short stacking energy: -190.634 Base-Backbone interact. energy: -0.579 local terms energy: -186.949884 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -522.187135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.187135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.552060 (E_RNA) where: Base-Base interactions energy: -347.444 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.412 local terms energy: -174.696682 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -403.439093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.439093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.725133 (E_RNA) where: Base-Base interactions energy: -242.681 where: short stacking energy: -132.061 Base-Backbone interact. energy: -1.415 local terms energy: -159.629802 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -36.346 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -385.870516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.870516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.916803 (E_RNA) where: Base-Base interactions energy: -221.580 where: short stacking energy: -125.964 Base-Backbone interact. energy: -1.047 local terms energy: -163.289777 where: bonds (distance) C4'-P energy: -35.789 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -27.674 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: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -353.793523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.793523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.877685 (E_RNA) where: Base-Base interactions energy: -196.659 where: short stacking energy: -106.421 Base-Backbone interact. energy: -0.379 local terms energy: -156.840417 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -28.106 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: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -371.050974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.050974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.240854 (E_RNA) where: Base-Base interactions energy: -227.261 where: short stacking energy: -117.724 Base-Backbone interact. energy: 0.077 local terms energy: -144.056140 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -17.136 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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -691.983306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.983306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.058827 (E_RNA) where: Base-Base interactions energy: -462.514 where: short stacking energy: -232.116 Base-Backbone interact. energy: -0.068 local terms energy: -229.476916 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -50.680 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -64.332 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: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -684.978796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.978796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.015569 (E_RNA) where: Base-Base interactions energy: -467.413 where: short stacking energy: -223.183 Base-Backbone interact. energy: -0.374 local terms energy: -217.228669 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -35.010 tors. eta vs tors. theta energy: -66.874 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: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -625.080879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.080879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.229137 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -197.567 Base-Backbone interact. energy: -0.895 local terms energy: -201.656631 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -55.378 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: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -589.812715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.812715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.955545 (E_RNA) where: Base-Base interactions energy: -403.534 where: short stacking energy: -179.901 Base-Backbone interact. energy: -0.800 local terms energy: -185.621391 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -573.331044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.331044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.384614 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -172.326 Base-Backbone interact. energy: -0.487 local terms energy: -180.011739 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -501.598490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.598490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.744908 (E_RNA) where: Base-Base interactions energy: -326.019 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.580 local terms energy: -175.146588 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -37.748 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -43.123 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: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -408.624083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.624083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.675706 (E_RNA) where: Base-Base interactions energy: -260.650 where: short stacking energy: -117.633 Base-Backbone interact. energy: 2.351 local terms energy: -150.376471 where: bonds (distance) C4'-P energy: -41.190 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -25.897 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: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -372.515542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.515542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.639693 (E_RNA) where: Base-Base interactions energy: -218.777 where: short stacking energy: -117.058 Base-Backbone interact. energy: -1.561 local terms energy: -152.301720 where: bonds (distance) C4'-P energy: -34.788 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -24.893 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: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -372.967234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.967234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.039819 (E_RNA) where: Base-Base interactions energy: -221.639 where: short stacking energy: -112.216 Base-Backbone interact. energy: 1.562 local terms energy: -152.963294 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -335.531091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.531091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.812081 (E_RNA) where: Base-Base interactions energy: -209.655 where: short stacking energy: -101.704 Base-Backbone interact. energy: -0.787 local terms energy: -125.369953 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -10.526 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -682.478065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.478065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.537374 (E_RNA) where: Base-Base interactions energy: -459.431 where: short stacking energy: -226.638 Base-Backbone interact. energy: -1.261 local terms energy: -221.844487 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -66.710 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -681.056214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.056214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.337113 (E_RNA) where: Base-Base interactions energy: -457.478 where: short stacking energy: -217.255 Base-Backbone interact. energy: -0.356 local terms energy: -223.502472 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -63.181 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -624.607692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.607692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.741848 (E_RNA) where: Base-Base interactions energy: -424.045 where: short stacking energy: -195.941 Base-Backbone interact. energy: -0.863 local terms energy: -199.834592 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -596.670902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.670902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.136545 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -180.060 Base-Backbone interact. energy: -1.845 local terms energy: -175.851521 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -38.832 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -48.899 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: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -565.551591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.551591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.740061 (E_RNA) where: Base-Base interactions energy: -376.227 where: short stacking energy: -182.915 Base-Backbone interact. energy: -0.821 local terms energy: -188.691376 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -453.783932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.783932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.960669 (E_RNA) where: Base-Base interactions energy: -287.083 where: short stacking energy: -148.810 Base-Backbone interact. energy: 1.015 local terms energy: -167.892625 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -31.423 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -477.172074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.172074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.393913 (E_RNA) where: Base-Base interactions energy: -315.193 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.438 local terms energy: -161.762923 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -40.082 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: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -343.510648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.510648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.532279 (E_RNA) where: Base-Base interactions energy: -209.367 where: short stacking energy: -110.629 Base-Backbone interact. energy: -0.560 local terms energy: -133.605386 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -18.511 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: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -350.946611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.946611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.021155 (E_RNA) where: Base-Base interactions energy: -218.716 where: short stacking energy: -125.720 Base-Backbone interact. energy: -0.349 local terms energy: -131.955756 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -328.028000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.028000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.050574 (E_RNA) where: Base-Base interactions energy: -186.075 where: short stacking energy: -97.893 Base-Backbone interact. energy: 1.023 local terms energy: -142.998678 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -15.162 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: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -684.311569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.311569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.646758 (E_RNA) where: Base-Base interactions energy: -459.528 where: short stacking energy: -226.225 Base-Backbone interact. energy: -0.070 local terms energy: -225.048923 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -37.158 tors. eta vs tors. theta energy: -68.158 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: 258 Temperature: 0.950000 Total energy: -685.864400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.864400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.089833 (E_RNA) where: Base-Base interactions energy: -459.334 where: short stacking energy: -224.652 Base-Backbone interact. energy: -0.272 local terms energy: -226.484010 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -63.808 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: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -621.822392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.822392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.001052 (E_RNA) where: Base-Base interactions energy: -423.739 where: short stacking energy: -193.327 Base-Backbone interact. energy: -1.097 local terms energy: -197.165036 where: bonds (distance) C4'-P energy: -40.377 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -48.909 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: 258 Temperature: 1.050000 Total energy: -569.842394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.842394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.040160 (E_RNA) where: Base-Base interactions energy: -388.993 where: short stacking energy: -192.422 Base-Backbone interact. energy: -0.240 local terms energy: -180.807812 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -559.198420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.198420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.564643 (E_RNA) where: Base-Base interactions energy: -373.276 where: short stacking energy: -185.300 Base-Backbone interact. energy: -0.061 local terms energy: -186.226916 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -53.737 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: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -455.482391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.482391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.499855 (E_RNA) where: Base-Base interactions energy: -292.392 where: short stacking energy: -151.014 Base-Backbone interact. energy: 1.358 local terms energy: -164.465478 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -30.738 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: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -439.075376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.075376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.400256 (E_RNA) where: Base-Base interactions energy: -277.288 where: short stacking energy: -123.412 Base-Backbone interact. energy: -0.689 local terms energy: -161.422978 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -32.171 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: 258 Temperature: 1.250000 Total energy: -360.883956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.883956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.975936 (E_RNA) where: Base-Base interactions energy: -212.970 where: short stacking energy: -114.993 Base-Backbone interact. energy: -0.098 local terms energy: -147.907868 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -355.680294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.680294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.048573 (E_RNA) where: Base-Base interactions energy: -219.926 where: short stacking energy: -95.869 Base-Backbone interact. energy: -0.401 local terms energy: -135.721461 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -11.969 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: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -347.745020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.745020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.836422 (E_RNA) where: Base-Base interactions energy: -216.493 where: short stacking energy: -112.622 Base-Backbone interact. energy: -0.166 local terms energy: -131.177169 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -19.099 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: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -690.896030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.896030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.161269 (E_RNA) where: Base-Base interactions energy: -477.892 where: short stacking energy: -236.244 Base-Backbone interact. energy: -0.136 local terms energy: -213.132841 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -67.080 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: 259 Temperature: 0.950000 Total energy: -642.283200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.283200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.289820 (E_RNA) where: Base-Base interactions energy: -435.182 where: short stacking energy: -211.475 Base-Backbone interact. energy: -0.307 local terms energy: -206.801103 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -58.885 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: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -672.567316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.567316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.712507 (E_RNA) where: Base-Base interactions energy: -465.563 where: short stacking energy: -214.213 Base-Backbone interact. energy: -1.178 local terms energy: -205.971490 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -60.903 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: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -584.695889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.695889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.840381 (E_RNA) where: Base-Base interactions energy: -384.071 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.251 local terms energy: -200.519022 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -549.029728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.029728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.265624 (E_RNA) where: Base-Base interactions energy: -369.578 where: short stacking energy: -168.990 Base-Backbone interact. energy: -1.910 local terms energy: -177.776960 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -505.253554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.253554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.409574 (E_RNA) where: Base-Base interactions energy: -320.124 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.027 local terms energy: -185.258691 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -31.261 tors. eta vs tors. theta energy: -41.298 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -394.430549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.430549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.615983 (E_RNA) where: Base-Base interactions energy: -245.921 where: short stacking energy: -123.202 Base-Backbone interact. energy: -0.519 local terms energy: -148.175631 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -23.538 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: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -369.863409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.863409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.199238 (E_RNA) where: Base-Base interactions energy: -215.239 where: short stacking energy: -114.766 Base-Backbone interact. energy: -0.868 local terms energy: -154.091934 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -43.721 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -16.873 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: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -361.338296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.338296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.393557 (E_RNA) where: Base-Base interactions energy: -203.088 where: short stacking energy: -104.461 Base-Backbone interact. energy: -0.314 local terms energy: -157.991285 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -23.454 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: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -341.292674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.292674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.315353 (E_RNA) where: Base-Base interactions energy: -202.039 where: short stacking energy: -98.009 Base-Backbone interact. energy: 1.809 local terms energy: -141.085744 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -12.429 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: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -702.265661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.265661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.333674 (E_RNA) where: Base-Base interactions energy: -476.730 where: short stacking energy: -234.923 Base-Backbone interact. energy: -0.121 local terms energy: -225.482403 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -67.696 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: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -643.856048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.856048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.949505 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -203.049 Base-Backbone interact. energy: 0.969 local terms energy: -211.558655 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -58.826 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: 260 Temperature: 1.000000 Total energy: -665.752665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.752665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.953935 (E_RNA) where: Base-Base interactions energy: -455.860 where: short stacking energy: -229.142 Base-Backbone interact. energy: -0.703 local terms energy: -209.391186 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -45.697 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -63.469 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: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -589.186495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.186495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.186495 (E_RNA) where: Base-Base interactions energy: -404.543 where: short stacking energy: -180.860 Base-Backbone interact. energy: -1.568 local terms energy: -183.076248 where: bonds (distance) C4'-P energy: -33.797 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -47.933 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: 260 Temperature: 1.100000 Total energy: -564.299181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.299181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.328207 (E_RNA) where: Base-Base interactions energy: -395.807 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.541 local terms energy: -167.980166 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -46.890 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: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -503.551625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.551625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.715394 (E_RNA) where: Base-Base interactions energy: -334.970 where: short stacking energy: -163.417 Base-Backbone interact. energy: 1.885 local terms energy: -170.630158 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -44.110 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: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -383.689319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.689319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.748713 (E_RNA) where: Base-Base interactions energy: -225.883 where: short stacking energy: -113.534 Base-Backbone interact. energy: -0.699 local terms energy: -157.166623 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -393.234008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.234008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.669668 (E_RNA) where: Base-Base interactions energy: -237.544 where: short stacking energy: -125.288 Base-Backbone interact. energy: -0.207 local terms energy: -155.918858 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -352.530387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.530387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.831487 (E_RNA) where: Base-Base interactions energy: -208.784 where: short stacking energy: -118.358 Base-Backbone interact. energy: -0.886 local terms energy: -143.161478 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -22.383 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -349.420103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.420103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.938942 (E_RNA) where: Base-Base interactions energy: -204.144 where: short stacking energy: -99.384 Base-Backbone interact. energy: -0.097 local terms energy: -145.697193 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -17.335 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: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -699.561793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.561793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.651764 (E_RNA) where: Base-Base interactions energy: -471.535 where: short stacking energy: -225.188 Base-Backbone interact. energy: -0.217 local terms energy: -227.899669 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -64.803 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -682.841887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.841887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.977370 (E_RNA) where: Base-Base interactions energy: -451.745 where: short stacking energy: -224.882 Base-Backbone interact. energy: -0.204 local terms energy: -231.028139 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -48.002 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -69.494 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: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -612.988098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.988098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.203933 (E_RNA) where: Base-Base interactions energy: -433.103 where: short stacking energy: -202.787 Base-Backbone interact. energy: -0.829 local terms energy: -179.272330 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -47.684 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: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -627.868562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.868562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.944590 (E_RNA) where: Base-Base interactions energy: -426.254 where: short stacking energy: -202.251 Base-Backbone interact. energy: -0.758 local terms energy: -200.932692 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -57.823 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -551.629738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.629738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.699640 (E_RNA) where: Base-Base interactions energy: -375.222 where: short stacking energy: -171.618 Base-Backbone interact. energy: 0.365 local terms energy: -176.842031 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -43.108 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: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -511.543825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.543825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.749115 (E_RNA) where: Base-Base interactions energy: -335.129 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.257 local terms energy: -176.362746 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -42.439 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: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -372.601184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.601184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.655806 (E_RNA) where: Base-Base interactions energy: -215.673 where: short stacking energy: -119.616 Base-Backbone interact. energy: 0.178 local terms energy: -157.160386 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -356.138955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.138955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.262485 (E_RNA) where: Base-Base interactions energy: -220.432 where: short stacking energy: -105.152 Base-Backbone interact. energy: 0.556 local terms energy: -136.386440 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -20.822 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: 261 Temperature: 1.300000 Total energy: -385.986453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.986453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.184083 (E_RNA) where: Base-Base interactions energy: -241.164 where: short stacking energy: -112.084 Base-Backbone interact. energy: -1.327 local terms energy: -143.693207 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -332.851072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.851072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.348330 (E_RNA) where: Base-Base interactions energy: -200.504 where: short stacking energy: -91.265 Base-Backbone interact. energy: 2.212 local terms energy: -135.056358 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -706.412160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.412160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.444158 (E_RNA) where: Base-Base interactions energy: -477.830 where: short stacking energy: -238.542 Base-Backbone interact. energy: -0.205 local terms energy: -228.409131 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -68.531 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -679.636439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.636439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.778436 (E_RNA) where: Base-Base interactions energy: -452.864 where: short stacking energy: -226.015 Base-Backbone interact. energy: -0.446 local terms energy: -226.468658 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -36.081 tors. eta vs tors. theta energy: -65.835 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -633.932712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.932712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.055512 (E_RNA) where: Base-Base interactions energy: -435.807 where: short stacking energy: -208.014 Base-Backbone interact. energy: -0.322 local terms energy: -197.926416 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -57.907 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -623.104543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.104543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.205874 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -208.553 Base-Backbone interact. energy: -0.627 local terms energy: -200.003715 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -558.897982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.897982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.025641 (E_RNA) where: Base-Base interactions energy: -383.951 where: short stacking energy: -177.339 Base-Backbone interact. energy: -0.158 local terms energy: -174.916944 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -500.068434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.068434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.096744 (E_RNA) where: Base-Base interactions energy: -315.594 where: short stacking energy: -166.141 Base-Backbone interact. energy: -0.212 local terms energy: -184.290809 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -43.023 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: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -388.048970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.048970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.152996 (E_RNA) where: Base-Base interactions energy: -233.320 where: short stacking energy: -139.345 Base-Backbone interact. energy: 0.650 local terms energy: -155.482996 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -23.657 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: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -360.579106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.579106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.878085 (E_RNA) where: Base-Base interactions energy: -212.699 where: short stacking energy: -117.730 Base-Backbone interact. energy: -0.406 local terms energy: -147.773768 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -40.312 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -26.338 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -383.849618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.849618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.327683 (E_RNA) where: Base-Base interactions energy: -232.101 where: short stacking energy: -107.184 Base-Backbone interact. energy: -0.376 local terms energy: -151.850291 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -30.603 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: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -330.202555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.202555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.276968 (E_RNA) where: Base-Base interactions energy: -200.924 where: short stacking energy: -91.227 Base-Backbone interact. energy: -0.595 local terms energy: -128.758569 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -19.497 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: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -695.595357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.595357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.670374 (E_RNA) where: Base-Base interactions energy: -468.382 where: short stacking energy: -227.298 Base-Backbone interact. energy: -0.417 local terms energy: -226.871935 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -61.635 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: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -640.142245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.142245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.415838 (E_RNA) where: Base-Base interactions energy: -435.274 where: short stacking energy: -193.492 Base-Backbone interact. energy: -1.171 local terms energy: -203.971081 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -664.420263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.420263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.704948 (E_RNA) where: Base-Base interactions energy: -446.601 where: short stacking energy: -203.836 Base-Backbone interact. energy: -0.652 local terms energy: -217.451651 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -59.656 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -612.190383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.190383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.287322 (E_RNA) where: Base-Base interactions energy: -419.380 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.400 local terms energy: -192.507383 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -570.837111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.837111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.011230 (E_RNA) where: Base-Base interactions energy: -392.686 where: short stacking energy: -184.466 Base-Backbone interact. energy: -0.224 local terms energy: -178.102047 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -495.611226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.611226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.050456 (E_RNA) where: Base-Base interactions energy: -340.496 where: short stacking energy: -145.104 Base-Backbone interact. energy: 0.586 local terms energy: -156.140711 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -29.097 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: 263 Temperature: 1.200000 Total energy: -412.087781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.087781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.119990 (E_RNA) where: Base-Base interactions energy: -252.859 where: short stacking energy: -128.881 Base-Backbone interact. energy: 0.591 local terms energy: -159.851361 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -32.824 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: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -349.107406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.107406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.258951 (E_RNA) where: Base-Base interactions energy: -213.181 where: short stacking energy: -108.171 Base-Backbone interact. energy: 0.104 local terms energy: -136.181795 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -19.105 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -355.706619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.706619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.742773 (E_RNA) where: Base-Base interactions energy: -193.422 where: short stacking energy: -105.060 Base-Backbone interact. energy: 3.163 local terms energy: -165.483985 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -330.011012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.011012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.190045 (E_RNA) where: Base-Base interactions energy: -206.129 where: short stacking energy: -111.446 Base-Backbone interact. energy: -0.568 local terms energy: -123.493140 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -10.284 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -685.340962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.340962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.599257 (E_RNA) where: Base-Base interactions energy: -457.444 where: short stacking energy: -219.523 Base-Backbone interact. energy: -0.193 local terms energy: -227.962786 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -63.551 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -645.429334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.429334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.656848 (E_RNA) where: Base-Base interactions energy: -441.287 where: short stacking energy: -202.348 Base-Backbone interact. energy: -0.742 local terms energy: -203.627956 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -52.972 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: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -648.239741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.239741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.656518 (E_RNA) where: Base-Base interactions energy: -442.878 where: short stacking energy: -218.576 Base-Backbone interact. energy: -0.244 local terms energy: -205.534414 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -61.730 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -590.320927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.320927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.461119 (E_RNA) where: Base-Base interactions energy: -396.642 where: short stacking energy: -180.507 Base-Backbone interact. energy: -0.131 local terms energy: -193.687589 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -568.499614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.499614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.688921 (E_RNA) where: Base-Base interactions energy: -384.913 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.794 local terms energy: -182.981554 where: bonds (distance) C4'-P energy: -35.228 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -472.173580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.173580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.300610 (E_RNA) where: Base-Base interactions energy: -290.081 where: short stacking energy: -145.367 Base-Backbone interact. energy: -1.230 local terms energy: -180.989506 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -37.417 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: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -432.569337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.569337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.822112 (E_RNA) where: Base-Base interactions energy: -278.079 where: short stacking energy: -144.524 Base-Backbone interact. energy: -0.187 local terms energy: -154.555790 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -34.566 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -30.365 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: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -376.983446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.983446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.983446 (E_RNA) where: Base-Base interactions energy: -244.977 where: short stacking energy: -120.287 Base-Backbone interact. energy: -0.273 local terms energy: -131.733467 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -29.184 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: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -353.189030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.189030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.714678 (E_RNA) where: Base-Base interactions energy: -197.568 where: short stacking energy: -106.186 Base-Backbone interact. energy: 1.615 local terms energy: -157.761481 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -40.821 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -19.939 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: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -336.666401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.666401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.727909 (E_RNA) where: Base-Base interactions energy: -200.003 where: short stacking energy: -84.269 Base-Backbone interact. energy: -1.050 local terms energy: -135.675013 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -13.232 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: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -710.230645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.230645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.280856 (E_RNA) where: Base-Base interactions energy: -492.439 where: short stacking energy: -236.729 Base-Backbone interact. energy: -0.190 local terms energy: -217.651246 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -66.680 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -657.077196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.077196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.088884 (E_RNA) where: Base-Base interactions energy: -440.773 where: short stacking energy: -191.997 Base-Backbone interact. energy: -1.368 local terms energy: -214.948077 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -652.921018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.921018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.930612 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -220.531 Base-Backbone interact. energy: 3.037 local terms energy: -217.928467 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -599.681187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.875843 (E_RNA) where: Base-Base interactions energy: -401.987 where: short stacking energy: -177.047 Base-Backbone interact. energy: -0.064 local terms energy: -197.825578 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -596.429581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.429581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.587351 (E_RNA) where: Base-Base interactions energy: -384.128 where: short stacking energy: -173.246 Base-Backbone interact. energy: -0.316 local terms energy: -212.142989 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -53.747 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: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -437.589709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.589709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.696082 (E_RNA) where: Base-Base interactions energy: -286.612 where: short stacking energy: -140.723 Base-Backbone interact. energy: -0.728 local terms energy: -150.355981 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -26.097 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: 265 Temperature: 1.200000 Total energy: -457.864183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.864183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.984516 (E_RNA) where: Base-Base interactions energy: -290.487 where: short stacking energy: -140.728 Base-Backbone interact. energy: 0.864 local terms energy: -168.362063 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -30.493 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: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -370.097603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.097603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.234539 (E_RNA) where: Base-Base interactions energy: -213.762 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.080 local terms energy: -156.392980 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -31.869 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: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -358.250017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.250017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.290678 (E_RNA) where: Base-Base interactions energy: -219.385 where: short stacking energy: -115.197 Base-Backbone interact. energy: -0.886 local terms energy: -138.019142 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -17.473 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: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -318.547814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.547814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.722372 (E_RNA) where: Base-Base interactions energy: -183.163 where: short stacking energy: -86.137 Base-Backbone interact. energy: -0.704 local terms energy: -134.855633 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -11.663 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: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -650.640759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.640759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.857240 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -202.068 Base-Backbone interact. energy: 0.545 local terms energy: -210.067558 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -55.706 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: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -675.394776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.394776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.615382 (E_RNA) where: Base-Base interactions energy: -459.736 where: short stacking energy: -220.719 Base-Backbone interact. energy: 0.245 local terms energy: -216.124956 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -66.476 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -666.724221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.724221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.809659 (E_RNA) where: Base-Base interactions energy: -457.011 where: short stacking energy: -213.071 Base-Backbone interact. energy: 0.061 local terms energy: -209.859354 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -58.418 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -592.598561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.598561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.666063 (E_RNA) where: Base-Base interactions energy: -403.117 where: short stacking energy: -175.428 Base-Backbone interact. energy: -1.570 local terms energy: -187.979210 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -574.249438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.249438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.623319 (E_RNA) where: Base-Base interactions energy: -391.367 where: short stacking energy: -185.115 Base-Backbone interact. energy: -0.867 local terms energy: -182.389146 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -448.291267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.291267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.987753 (E_RNA) where: Base-Base interactions energy: -282.095 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.604 local terms energy: -166.289397 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -43.819 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: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -444.243807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.243807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.262709 (E_RNA) where: Base-Base interactions energy: -287.838 where: short stacking energy: -130.853 Base-Backbone interact. energy: 1.333 local terms energy: -157.757492 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -29.238 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: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -357.522756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.522756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.560615 (E_RNA) where: Base-Base interactions energy: -207.383 where: short stacking energy: -107.647 Base-Backbone interact. energy: 2.033 local terms energy: -152.209847 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -24.170 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: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -347.079077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.079077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.094205 (E_RNA) where: Base-Base interactions energy: -211.403 where: short stacking energy: -104.848 Base-Backbone interact. energy: -0.089 local terms energy: -135.601594 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -14.899 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: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -348.518245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.518245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.690935 (E_RNA) where: Base-Base interactions energy: -202.725 where: short stacking energy: -113.833 Base-Backbone interact. energy: -0.757 local terms energy: -145.209147 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -18.745 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: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -660.920533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.920533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.028641 (E_RNA) where: Base-Base interactions energy: -448.277 where: short stacking energy: -202.228 Base-Backbone interact. energy: -0.634 local terms energy: -212.117474 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -55.481 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: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -680.721918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.721918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.778225 (E_RNA) where: Base-Base interactions energy: -460.630 where: short stacking energy: -229.391 Base-Backbone interact. energy: -0.377 local terms energy: -219.771080 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -64.289 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: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -662.383738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.383738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.404475 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -209.234 Base-Backbone interact. energy: -0.104 local terms energy: -228.247294 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -66.030 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -596.674864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.674864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985349 (E_RNA) where: Base-Base interactions energy: -401.262 where: short stacking energy: -183.943 Base-Backbone interact. energy: -0.700 local terms energy: -195.023671 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -32.407 tors. eta vs tors. theta energy: -53.727 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -572.502579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.502579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.819332 (E_RNA) where: Base-Base interactions energy: -386.309 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.729 local terms energy: -185.781499 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -37.176 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -459.540452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.540452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.616445 (E_RNA) where: Base-Base interactions energy: -297.058 where: short stacking energy: -131.474 Base-Backbone interact. energy: 0.133 local terms energy: -162.691465 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -26.240 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: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -408.707638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.707638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.806174 (E_RNA) where: Base-Base interactions energy: -244.630 where: short stacking energy: -141.501 Base-Backbone interact. energy: -0.311 local terms energy: -163.865211 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -380.578974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.578974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.578974 (E_RNA) where: Base-Base interactions energy: -239.668 where: short stacking energy: -124.887 Base-Backbone interact. energy: -0.281 local terms energy: -140.629835 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -27.265 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: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -359.459376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.459376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.709865 (E_RNA) where: Base-Base interactions energy: -216.199 where: short stacking energy: -132.417 Base-Backbone interact. energy: -0.314 local terms energy: -143.197009 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -25.782 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: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -340.746331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.746331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.420685 (E_RNA) where: Base-Base interactions energy: -218.873 where: short stacking energy: -94.039 Base-Backbone interact. energy: -1.704 local terms energy: -120.843693 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -698.498837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.498837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.885623 (E_RNA) where: Base-Base interactions energy: -470.694 where: short stacking energy: -224.869 Base-Backbone interact. energy: 1.606 local terms energy: -229.797287 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -62.129 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -654.125750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.125750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.413634 (E_RNA) where: Base-Base interactions energy: -443.012 where: short stacking energy: -201.344 Base-Backbone interact. energy: 0.189 local terms energy: -211.590215 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -57.590 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: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -638.496186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.496186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.575797 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -194.140 Base-Backbone interact. energy: -0.398 local terms energy: -208.662285 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -61.301 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -582.238629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.238629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.773932 (E_RNA) where: Base-Base interactions energy: -399.505 where: short stacking energy: -179.801 Base-Backbone interact. energy: -1.002 local terms energy: -182.267216 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -38.748 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: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -581.358983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.358983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.538577 (E_RNA) where: Base-Base interactions energy: -397.211 where: short stacking energy: -176.563 Base-Backbone interact. energy: -0.634 local terms energy: -183.694446 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -49.516 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: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -465.605376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.605376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.996520 (E_RNA) where: Base-Base interactions energy: -290.469 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.542 local terms energy: -174.986104 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -37.749 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: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -378.361673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.361673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.491237 (E_RNA) where: Base-Base interactions energy: -230.654 where: short stacking energy: -125.005 Base-Backbone interact. energy: 0.531 local terms energy: -148.368160 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -375.540368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.540368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.692791 (E_RNA) where: Base-Base interactions energy: -242.864 where: short stacking energy: -109.688 Base-Backbone interact. energy: 0.282 local terms energy: -133.110810 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -15.572 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: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -363.437643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.437643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.026500 (E_RNA) where: Base-Base interactions energy: -216.072 where: short stacking energy: -130.552 Base-Backbone interact. energy: -0.129 local terms energy: -147.825927 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -31.100 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: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -348.248358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.248358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.424317 (E_RNA) where: Base-Base interactions energy: -203.761 where: short stacking energy: -105.197 Base-Backbone interact. energy: -0.108 local terms energy: -144.554729 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -17.052 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: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -692.870262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.870262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.014221 (E_RNA) where: Base-Base interactions energy: -462.399 where: short stacking energy: -224.264 Base-Backbone interact. energy: -0.447 local terms energy: -230.168479 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -65.999 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: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -690.131883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.131883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.263708 (E_RNA) where: Base-Base interactions energy: -476.065 where: short stacking energy: -230.337 Base-Backbone interact. energy: -0.242 local terms energy: -213.956301 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -70.197 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: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -625.355028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.355028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.693219 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -205.601 Base-Backbone interact. energy: -0.338 local terms energy: -200.987305 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -55.533 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -603.975124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.975124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.250595 (E_RNA) where: Base-Base interactions energy: -406.661 where: short stacking energy: -192.924 Base-Backbone interact. energy: -1.136 local terms energy: -196.453041 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -54.378 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -584.732441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.732441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.126628 (E_RNA) where: Base-Base interactions energy: -403.102 where: short stacking energy: -178.349 Base-Backbone interact. energy: -0.607 local terms energy: -181.417351 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -43.388 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: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -471.471413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.471413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.910860 (E_RNA) where: Base-Base interactions energy: -294.052 where: short stacking energy: -140.128 Base-Backbone interact. energy: 0.359 local terms energy: -178.217991 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -34.316 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: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -384.510009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.510009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.625263 (E_RNA) where: Base-Base interactions energy: -217.573 where: short stacking energy: -123.336 Base-Backbone interact. energy: -1.255 local terms energy: -165.797107 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -28.997 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -383.333692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.333692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.345123 (E_RNA) where: Base-Base interactions energy: -231.375 where: short stacking energy: -120.307 Base-Backbone interact. energy: -0.966 local terms energy: -151.003914 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -26.912 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: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -342.741875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.741875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.949926 (E_RNA) where: Base-Base interactions energy: -204.825 where: short stacking energy: -102.759 Base-Backbone interact. energy: 0.359 local terms energy: -138.483776 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -40.172 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -21.282 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: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -355.798226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.798226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.878212 (E_RNA) where: Base-Base interactions energy: -220.220 where: short stacking energy: -96.295 Base-Backbone interact. energy: 0.180 local terms energy: -135.838583 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -19.733 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: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -690.119329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.119329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.146042 (E_RNA) where: Base-Base interactions energy: -460.715 where: short stacking energy: -224.018 Base-Backbone interact. energy: -0.543 local terms energy: -228.888652 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -64.560 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -669.399135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.399135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.545886 (E_RNA) where: Base-Base interactions energy: -448.701 where: short stacking energy: -222.721 Base-Backbone interact. energy: -0.125 local terms energy: -220.720749 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -627.736469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.736469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.147568 (E_RNA) where: Base-Base interactions energy: -422.581 where: short stacking energy: -209.161 Base-Backbone interact. energy: -0.167 local terms energy: -205.399332 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -60.676 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -607.236676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.236676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.336055 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -177.913 Base-Backbone interact. energy: -0.677 local terms energy: -187.799482 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -575.595446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.595446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.245029 (E_RNA) where: Base-Base interactions energy: -392.272 where: short stacking energy: -176.108 Base-Backbone interact. energy: 1.185 local terms energy: -185.158210 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -46.378 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: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -491.443941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.443941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.716733 (E_RNA) where: Base-Base interactions energy: -320.356 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.980 local terms energy: -170.380730 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -34.580 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -391.503699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.503699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.923197 (E_RNA) where: Base-Base interactions energy: -234.399 where: short stacking energy: -111.059 Base-Backbone interact. energy: -0.273 local terms energy: -157.251099 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -396.350571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.350571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.425538 (E_RNA) where: Base-Base interactions energy: -230.243 where: short stacking energy: -124.572 Base-Backbone interact. energy: 0.428 local terms energy: -166.610657 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -367.350789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.350789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.413239 (E_RNA) where: Base-Base interactions energy: -224.807 where: short stacking energy: -110.721 Base-Backbone interact. energy: 2.427 local terms energy: -145.033212 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -23.671 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: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -342.951499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.951499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.014656 (E_RNA) where: Base-Base interactions energy: -226.227 where: short stacking energy: -123.647 Base-Backbone interact. energy: -0.254 local terms energy: -116.533341 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -23.162 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: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -704.534540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.534540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.776228 (E_RNA) where: Base-Base interactions energy: -470.139 where: short stacking energy: -233.421 Base-Backbone interact. energy: -0.208 local terms energy: -234.429410 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -43.953 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -64.387 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: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -670.403542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.403542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.530112 (E_RNA) where: Base-Base interactions energy: -454.252 where: short stacking energy: -221.162 Base-Backbone interact. energy: -0.225 local terms energy: -216.053404 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -65.794 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: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -611.531500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.531500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.844858 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -197.059 Base-Backbone interact. energy: -0.386 local terms energy: -194.110098 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -51.340 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: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -605.358955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.358955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.380784 (E_RNA) where: Base-Base interactions energy: -418.738 where: short stacking energy: -196.455 Base-Backbone interact. energy: -1.482 local terms energy: -185.161443 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -35.097 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -54.636 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: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -568.175644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.175644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.492347 (E_RNA) where: Base-Base interactions energy: -386.727 where: short stacking energy: -172.697 Base-Backbone interact. energy: 0.711 local terms energy: -182.476864 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -503.851065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.851065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.013603 (E_RNA) where: Base-Base interactions energy: -318.816 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.053 local terms energy: -185.144187 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -36.635 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: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -405.461939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.461939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.541484 (E_RNA) where: Base-Base interactions energy: -256.448 where: short stacking energy: -134.087 Base-Backbone interact. energy: -0.447 local terms energy: -148.645661 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -17.871 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -363.837794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.837794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.096055 (E_RNA) where: Base-Base interactions energy: -211.716 where: short stacking energy: -125.181 Base-Backbone interact. energy: -0.757 local terms energy: -151.623758 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -23.997 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: 271 Temperature: 1.300000 Total energy: -363.559743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.559743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.655471 (E_RNA) where: Base-Base interactions energy: -233.842 where: short stacking energy: -119.307 Base-Backbone interact. energy: 0.621 local terms energy: -130.433992 where: bonds (distance) C4'-P energy: -33.220 bonds (distance) P-C4' energy: -37.067 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -361.321846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.321846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.429126 (E_RNA) where: Base-Base interactions energy: -219.401 where: short stacking energy: -101.872 Base-Backbone interact. energy: -0.379 local terms energy: -141.648895 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -25.094 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: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -686.345486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.345486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.552433 (E_RNA) where: Base-Base interactions energy: -456.071 where: short stacking energy: -227.712 Base-Backbone interact. energy: 0.153 local terms energy: -230.634025 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -36.334 tors. eta vs tors. theta energy: -66.579 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -692.239858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.239858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.286523 (E_RNA) where: Base-Base interactions energy: -476.367 where: short stacking energy: -227.001 Base-Backbone interact. energy: -0.187 local terms energy: -215.733133 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -29.593 tors. eta vs tors. theta energy: -61.372 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -619.607298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.607298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.637089 (E_RNA) where: Base-Base interactions energy: -430.486 where: short stacking energy: -192.753 Base-Backbone interact. energy: -0.313 local terms energy: -188.838291 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -600.025147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.025147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.103154 (E_RNA) where: Base-Base interactions energy: -407.129 where: short stacking energy: -199.189 Base-Backbone interact. energy: -0.277 local terms energy: -192.697221 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -57.933 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -567.478147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.478147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.373013 (E_RNA) where: Base-Base interactions energy: -387.976 where: short stacking energy: -165.951 Base-Backbone interact. energy: -1.503 local terms energy: -178.894016 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -528.058163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.058163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.232573 (E_RNA) where: Base-Base interactions energy: -352.160 where: short stacking energy: -177.508 Base-Backbone interact. energy: 0.707 local terms energy: -176.779542 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -373.670541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.670541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.791027 (E_RNA) where: Base-Base interactions energy: -220.203 where: short stacking energy: -129.920 Base-Backbone interact. energy: -0.604 local terms energy: -152.983423 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -37.583 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: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -365.666559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.666559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.737319 (E_RNA) where: Base-Base interactions energy: -225.289 where: short stacking energy: -115.898 Base-Backbone interact. energy: 1.386 local terms energy: -141.834725 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -21.230 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: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -347.540076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.540076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.701623 (E_RNA) where: Base-Base interactions energy: -217.611 where: short stacking energy: -130.818 Base-Backbone interact. energy: -0.294 local terms energy: -129.796818 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -19.491 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: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -342.074034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.074034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.200916 (E_RNA) where: Base-Base interactions energy: -214.457 where: short stacking energy: -100.959 Base-Backbone interact. energy: 1.176 local terms energy: -128.919351 where: bonds (distance) C4'-P energy: -35.057 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -10.380 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: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -693.666141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.666141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.697120 (E_RNA) where: Base-Base interactions energy: -468.435 where: short stacking energy: -215.900 Base-Backbone interact. energy: 1.271 local terms energy: -226.533594 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -59.640 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -701.911725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.911725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.004183 (E_RNA) where: Base-Base interactions energy: -473.970 where: short stacking energy: -215.025 Base-Backbone interact. energy: -0.829 local terms energy: -227.205087 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -51.036 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -66.350 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -635.364863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.364863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.443423 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -191.153 Base-Backbone interact. energy: -0.633 local terms energy: -208.887141 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -53.914 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: 273 Temperature: 1.050000 Total energy: -610.606110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.606110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.383472 (E_RNA) where: Base-Base interactions energy: -414.476 where: short stacking energy: -199.410 Base-Backbone interact. energy: -0.710 local terms energy: -196.198089 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -47.299 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -56.212 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: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -561.178223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.178223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.216917 (E_RNA) where: Base-Base interactions energy: -389.225 where: short stacking energy: -168.637 Base-Backbone interact. energy: -1.221 local terms energy: -170.770413 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -42.052 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: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -478.070872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.070872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.351598 (E_RNA) where: Base-Base interactions energy: -305.059 where: short stacking energy: -142.669 Base-Backbone interact. energy: 0.192 local terms energy: -173.484169 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -374.965467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.965467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.226303 (E_RNA) where: Base-Base interactions energy: -217.754 where: short stacking energy: -121.763 Base-Backbone interact. energy: -0.078 local terms energy: -157.394429 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -39.914 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -24.366 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: 273 Temperature: 1.250000 Total energy: -359.023011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.023011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.250524 (E_RNA) where: Base-Base interactions energy: -219.902 where: short stacking energy: -123.642 Base-Backbone interact. energy: 1.825 local terms energy: -141.174382 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -28.222 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: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -359.679399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.679399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.679399 (E_RNA) where: Base-Base interactions energy: -205.438 where: short stacking energy: -109.974 Base-Backbone interact. energy: 3.678 local terms energy: -157.919436 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -24.538 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: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -335.470933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.470933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.507253 (E_RNA) where: Base-Base interactions energy: -200.208 where: short stacking energy: -100.419 Base-Backbone interact. energy: -0.519 local terms energy: -134.780366 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -19.213 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: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -686.602137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.602137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.637533 (E_RNA) where: Base-Base interactions energy: -464.704 where: short stacking energy: -228.834 Base-Backbone interact. energy: -0.579 local terms energy: -221.354100 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -66.100 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -679.719132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.719132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.750568 (E_RNA) where: Base-Base interactions energy: -453.782 where: short stacking energy: -217.669 Base-Backbone interact. energy: -0.263 local terms energy: -225.705415 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -65.718 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -620.725426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.725426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.817896 (E_RNA) where: Base-Base interactions energy: -424.144 where: short stacking energy: -190.406 Base-Backbone interact. energy: -0.713 local terms energy: -195.961490 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -57.564 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -616.234066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.234066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.288813 (E_RNA) where: Base-Base interactions energy: -406.855 where: short stacking energy: -183.927 Base-Backbone interact. energy: 0.766 local terms energy: -210.200316 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -56.168 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: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -541.099203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.099203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.332718 (E_RNA) where: Base-Base interactions energy: -363.565 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.361 local terms energy: -177.407081 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -454.278664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.278664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.312371 (E_RNA) where: Base-Base interactions energy: -295.938 where: short stacking energy: -145.451 Base-Backbone interact. energy: 2.197 local terms energy: -160.571312 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -382.523338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.523338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.555224 (E_RNA) where: Base-Base interactions energy: -210.493 where: short stacking energy: -114.406 Base-Backbone interact. energy: -0.305 local terms energy: -171.756760 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -34.358 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: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -387.742828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.742828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.845109 (E_RNA) where: Base-Base interactions energy: -225.391 where: short stacking energy: -120.204 Base-Backbone interact. energy: 1.555 local terms energy: -164.009239 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -378.950421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.950421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.083684 (E_RNA) where: Base-Base interactions energy: -230.363 where: short stacking energy: -111.330 Base-Backbone interact. energy: 2.019 local terms energy: -150.739977 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -334.009993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.009993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.239839 (E_RNA) where: Base-Base interactions energy: -203.828 where: short stacking energy: -104.770 Base-Backbone interact. energy: 1.693 local terms energy: -132.104793 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -14.666 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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -697.626399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.626399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.626399 (E_RNA) where: Base-Base interactions energy: -470.072 where: short stacking energy: -230.171 Base-Backbone interact. energy: -0.325 local terms energy: -227.230169 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -70.319 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: 275 Temperature: 0.950000 Total energy: -671.311589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.311589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.311589 (E_RNA) where: Base-Base interactions energy: -456.932 where: short stacking energy: -218.558 Base-Backbone interact. energy: 0.095 local terms energy: -214.474457 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -60.959 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -631.038189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.038189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.094659 (E_RNA) where: Base-Base interactions energy: -425.123 where: short stacking energy: -201.499 Base-Backbone interact. energy: -0.052 local terms energy: -205.919990 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -59.262 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: 275 Temperature: 1.050000 Total energy: -630.787823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.787823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.120981 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -200.265 Base-Backbone interact. energy: 0.697 local terms energy: -201.774651 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -55.918 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: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -548.272294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.802620 (E_RNA) where: Base-Base interactions energy: -361.823 where: short stacking energy: -175.077 Base-Backbone interact. energy: -0.825 local terms energy: -186.154586 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -45.839 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: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -475.267777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.267777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.374725 (E_RNA) where: Base-Base interactions energy: -311.966 where: short stacking energy: -144.696 Base-Backbone interact. energy: -0.303 local terms energy: -163.106044 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -33.342 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: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -371.692776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.692776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.108241 (E_RNA) where: Base-Base interactions energy: -222.368 where: short stacking energy: -128.573 Base-Backbone interact. energy: 0.161 local terms energy: -149.900431 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -393.731422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.731422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.971446 (E_RNA) where: Base-Base interactions energy: -248.483 where: short stacking energy: -116.418 Base-Backbone interact. energy: -0.478 local terms energy: -145.011255 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -352.508749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.508749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.967226 (E_RNA) where: Base-Base interactions energy: -210.046 where: short stacking energy: -110.890 Base-Backbone interact. energy: -0.595 local terms energy: -142.326073 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -362.580265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.580265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.822669 (E_RNA) where: Base-Base interactions energy: -226.270 where: short stacking energy: -118.875 Base-Backbone interact. energy: 1.478 local terms energy: -138.031495 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -22.513 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: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -692.869626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.869626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.257925 (E_RNA) where: Base-Base interactions energy: -464.015 where: short stacking energy: -226.118 Base-Backbone interact. energy: -0.450 local terms energy: -228.793012 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -46.930 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -64.225 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -677.250534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.250534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.564226 (E_RNA) where: Base-Base interactions energy: -460.852 where: short stacking energy: -218.507 Base-Backbone interact. energy: -0.119 local terms energy: -216.593667 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -62.406 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: 276 Temperature: 1.000000 Total energy: -648.623351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.623351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.557773 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -208.173 Base-Backbone interact. energy: 1.892 local terms energy: -222.169967 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -58.518 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -616.348520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.348520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.501075 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -193.167 Base-Backbone interact. energy: -1.316 local terms energy: -206.194523 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -54.466 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: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -542.789943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.010158 (E_RNA) where: Base-Base interactions energy: -353.549 where: short stacking energy: -164.564 Base-Backbone interact. energy: -1.377 local terms energy: -188.084323 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -46.944 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: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -470.728778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.728778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.768642 (E_RNA) where: Base-Base interactions energy: -292.053 where: short stacking energy: -149.875 Base-Backbone interact. energy: 0.205 local terms energy: -178.920939 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -441.956282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.956282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.578627 (E_RNA) where: Base-Base interactions energy: -266.783 where: short stacking energy: -142.987 Base-Backbone interact. energy: -1.022 local terms energy: -174.773615 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -37.571 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -379.603646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.603646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.650240 (E_RNA) where: Base-Base interactions energy: -226.459 where: short stacking energy: -117.698 Base-Backbone interact. energy: 0.243 local terms energy: -153.434200 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -27.223 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: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -377.690452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.690452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.734804 (E_RNA) where: Base-Base interactions energy: -229.252 where: short stacking energy: -112.720 Base-Backbone interact. energy: -0.983 local terms energy: -147.499707 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -25.774 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: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -327.744687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.744687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.762441 (E_RNA) where: Base-Base interactions energy: -207.304 where: short stacking energy: -101.021 Base-Backbone interact. energy: -0.623 local terms energy: -119.835443 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -11.344 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: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -693.279885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.279885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.383593 (E_RNA) where: Base-Base interactions energy: -469.733 where: short stacking energy: -225.709 Base-Backbone interact. energy: -0.101 local terms energy: -223.549790 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -68.243 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: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -675.197979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.197979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.205350 (E_RNA) where: Base-Base interactions energy: -454.367 where: short stacking energy: -212.183 Base-Backbone interact. energy: -0.720 local terms energy: -220.118891 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -63.962 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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -620.950618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.950618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.269320 (E_RNA) where: Base-Base interactions energy: -426.273 where: short stacking energy: -204.248 Base-Backbone interact. energy: -0.154 local terms energy: -194.842837 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -52.784 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -601.796032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.796032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.812134 (E_RNA) where: Base-Base interactions energy: -407.616 where: short stacking energy: -183.024 Base-Backbone interact. energy: -1.231 local terms energy: -192.964588 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -543.905228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.905228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.026932 (E_RNA) where: Base-Base interactions energy: -355.750 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.813 local terms energy: -187.464069 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -41.724 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: 277 Temperature: 1.150000 Total energy: -461.918957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.918957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.918957 (E_RNA) where: Base-Base interactions energy: -298.751 where: short stacking energy: -149.750 Base-Backbone interact. energy: 2.552 local terms energy: -165.719768 where: bonds (distance) C4'-P energy: -34.787 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -32.236 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: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -469.277323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.277323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.332693 (E_RNA) where: Base-Base interactions energy: -316.284 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.597 local terms energy: -152.451989 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -29.259 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: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -370.621415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.621415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.893784 (E_RNA) where: Base-Base interactions energy: -222.471 where: short stacking energy: -106.591 Base-Backbone interact. energy: -0.058 local terms energy: -148.365467 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -16.899 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: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -368.439921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.439921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.580346 (E_RNA) where: Base-Base interactions energy: -210.153 where: short stacking energy: -108.287 Base-Backbone interact. energy: -0.582 local terms energy: -157.844745 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -343.675392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.675392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.739436 (E_RNA) where: Base-Base interactions energy: -200.967 where: short stacking energy: -97.187 Base-Backbone interact. energy: 0.056 local terms energy: -142.827541 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -17.892 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: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -693.685266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.685266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.841591 (E_RNA) where: Base-Base interactions energy: -476.708 where: short stacking energy: -228.669 Base-Backbone interact. energy: 0.020 local terms energy: -217.153826 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -68.726 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: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -672.636196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.636196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.918453 (E_RNA) where: Base-Base interactions energy: -445.069 where: short stacking energy: -223.270 Base-Backbone interact. energy: 0.454 local terms energy: -228.303448 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -67.697 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: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -626.352868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.352868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.385338 (E_RNA) where: Base-Base interactions energy: -415.730 where: short stacking energy: -205.817 Base-Backbone interact. energy: -1.171 local terms energy: -209.484002 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -615.656375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.656375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.681670 (E_RNA) where: Base-Base interactions energy: -412.947 where: short stacking energy: -187.147 Base-Backbone interact. energy: -1.401 local terms energy: -201.334395 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -55.535 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -543.706247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.706247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.972334 (E_RNA) where: Base-Base interactions energy: -358.102 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.423 local terms energy: -185.446999 where: bonds (distance) C4'-P energy: -47.171 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -40.262 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: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -422.064137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.064137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.119502 (E_RNA) where: Base-Base interactions energy: -255.001 where: short stacking energy: -129.653 Base-Backbone interact. energy: -0.306 local terms energy: -166.812519 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -469.659933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.659933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.827589 (E_RNA) where: Base-Base interactions energy: -311.046 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.811 local terms energy: -157.970022 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -374.756692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.756692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.773770 (E_RNA) where: Base-Base interactions energy: -214.515 where: short stacking energy: -107.245 Base-Backbone interact. energy: 1.000 local terms energy: -161.258187 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -36.009 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -23.349 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: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -357.710631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.710631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.779528 (E_RNA) where: Base-Base interactions energy: -215.031 where: short stacking energy: -119.381 Base-Backbone interact. energy: -0.786 local terms energy: -141.962599 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -26.937 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: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -350.566615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.566615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.244538 (E_RNA) where: Base-Base interactions energy: -209.074 where: short stacking energy: -107.023 Base-Backbone interact. energy: -1.019 local terms energy: -141.152465 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -22.872 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: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -683.280421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.280421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.381772 (E_RNA) where: Base-Base interactions energy: -464.341 where: short stacking energy: -231.858 Base-Backbone interact. energy: -0.457 local terms energy: -218.583305 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -47.933 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -67.551 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: 279 Temperature: 0.950000 Total energy: -676.111290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.111290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.455060 (E_RNA) where: Base-Base interactions energy: -458.623 where: short stacking energy: -227.511 Base-Backbone interact. energy: -0.517 local terms energy: -217.314751 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -67.156 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: 279 Temperature: 1.000000 Total energy: -633.832491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.832491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.001357 (E_RNA) where: Base-Base interactions energy: -426.881 where: short stacking energy: -210.370 Base-Backbone interact. energy: -0.917 local terms energy: -206.203123 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -60.994 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -608.859580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.859580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.402167 (E_RNA) where: Base-Base interactions energy: -413.501 where: short stacking energy: -197.245 Base-Backbone interact. energy: -0.426 local terms energy: -195.475787 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -57.066 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: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -530.160801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.160801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.289571 (E_RNA) where: Base-Base interactions energy: -347.512 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.271 local terms energy: -182.506473 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -36.457 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -500.111808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.111808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.178231 (E_RNA) where: Base-Base interactions energy: -326.224 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.782 local terms energy: -173.172643 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -42.984 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: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -375.458557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.458557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.007884 (E_RNA) where: Base-Base interactions energy: -235.508 where: short stacking energy: -115.957 Base-Backbone interact. energy: 0.186 local terms energy: -140.686325 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -370.027500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.027500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.117375 (E_RNA) where: Base-Base interactions energy: -233.059 where: short stacking energy: -100.652 Base-Backbone interact. energy: -0.503 local terms energy: -136.555199 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -402.951141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.951141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.159017 (E_RNA) where: Base-Base interactions energy: -247.051 where: short stacking energy: -121.993 Base-Backbone interact. energy: -0.295 local terms energy: -155.812771 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -27.423 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: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -355.251017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.251017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.492704 (E_RNA) where: Base-Base interactions energy: -213.232 where: short stacking energy: -111.459 Base-Backbone interact. energy: 1.844 local terms energy: -144.105464 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -19.995 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: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -683.676041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.676041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.790047 (E_RNA) where: Base-Base interactions energy: -465.421 where: short stacking energy: -235.920 Base-Backbone interact. energy: -0.129 local terms energy: -218.239507 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -71.117 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: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -687.576536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.576536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.632049 (E_RNA) where: Base-Base interactions energy: -462.663 where: short stacking energy: -226.884 Base-Backbone interact. energy: -0.295 local terms energy: -224.673604 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -65.040 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: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -616.253184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.253184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.280498 (E_RNA) where: Base-Base interactions energy: -425.155 where: short stacking energy: -190.910 Base-Backbone interact. energy: -0.571 local terms energy: -190.554003 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -51.561 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: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -634.751832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.751832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.773385 (E_RNA) where: Base-Base interactions energy: -428.210 where: short stacking energy: -193.103 Base-Backbone interact. energy: -0.352 local terms energy: -206.211559 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -50.578 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: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -542.049957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.049957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.071323 (E_RNA) where: Base-Base interactions energy: -356.820 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.777 local terms energy: -184.474520 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -513.180041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.180041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.560302 (E_RNA) where: Base-Base interactions energy: -342.528 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.278 local terms energy: -170.754011 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -38.564 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: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -432.131753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.131753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.529992 (E_RNA) where: Base-Base interactions energy: -270.137 where: short stacking energy: -144.075 Base-Backbone interact. energy: -0.272 local terms energy: -162.120115 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -374.306820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.306820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.713926 (E_RNA) where: Base-Base interactions energy: -216.206 where: short stacking energy: -115.137 Base-Backbone interact. energy: 1.089 local terms energy: -159.596970 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -30.841 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: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -359.603515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.603515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.318221 (E_RNA) where: Base-Base interactions energy: -206.838 where: short stacking energy: -113.563 Base-Backbone interact. energy: 1.681 local terms energy: -155.160982 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -38.213 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -346.300108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.300108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.407525 (E_RNA) where: Base-Base interactions energy: -207.310 where: short stacking energy: -90.188 Base-Backbone interact. energy: -0.566 local terms energy: -138.531267 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -18.004 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: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -695.325010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.325010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.347325 (E_RNA) where: Base-Base interactions energy: -465.926 where: short stacking energy: -222.031 Base-Backbone interact. energy: -0.288 local terms energy: -229.133250 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -69.081 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: 281 Temperature: 0.950000 Total energy: -686.842238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.842238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.870106 (E_RNA) where: Base-Base interactions energy: -463.431 where: short stacking energy: -228.375 Base-Backbone interact. energy: -1.200 local terms energy: -222.238952 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -68.573 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: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -625.201902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.201902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.334164 (E_RNA) where: Base-Base interactions energy: -418.265 where: short stacking energy: -192.013 Base-Backbone interact. energy: -0.191 local terms energy: -206.877863 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -52.011 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: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -624.973853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.973853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.128971 (E_RNA) where: Base-Base interactions energy: -417.403 where: short stacking energy: -187.098 Base-Backbone interact. energy: -1.102 local terms energy: -206.624224 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -41.485 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -50.951 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: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -535.896328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.896328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.940148 (E_RNA) where: Base-Base interactions energy: -351.470 where: short stacking energy: -168.903 Base-Backbone interact. energy: 0.979 local terms energy: -185.449483 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -42.945 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: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -520.203049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.203049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.637939 (E_RNA) where: Base-Base interactions energy: -343.756 where: short stacking energy: -172.199 Base-Backbone interact. energy: -0.497 local terms energy: -176.385410 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -392.116909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.116909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.133057 (E_RNA) where: Base-Base interactions energy: -235.853 where: short stacking energy: -118.303 Base-Backbone interact. energy: 0.560 local terms energy: -156.839378 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -395.046987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.046987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.122977 (E_RNA) where: Base-Base interactions energy: -256.653 where: short stacking energy: -120.017 Base-Backbone interact. energy: -0.938 local terms energy: -137.531416 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -16.111 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -353.941050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.941050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.124873 (E_RNA) where: Base-Base interactions energy: -198.776 where: short stacking energy: -104.689 Base-Backbone interact. energy: -0.542 local terms energy: -154.806873 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -18.968 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -383.023547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.023547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.095688 (E_RNA) where: Base-Base interactions energy: -235.951 where: short stacking energy: -120.661 Base-Backbone interact. energy: -0.985 local terms energy: -146.159198 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -33.652 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: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -706.159879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.159879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.265508 (E_RNA) where: Base-Base interactions energy: -476.861 where: short stacking energy: -236.288 Base-Backbone interact. energy: -0.219 local terms energy: -229.185526 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -68.931 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -683.028830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.028830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.067321 (E_RNA) where: Base-Base interactions energy: -467.318 where: short stacking energy: -234.476 Base-Backbone interact. energy: -0.277 local terms energy: -215.472032 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -60.451 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -631.582854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.582854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.725085 (E_RNA) where: Base-Base interactions energy: -433.921 where: short stacking energy: -196.030 Base-Backbone interact. energy: -0.629 local terms energy: -197.174682 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -59.214 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -615.068809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.068809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.121572 (E_RNA) where: Base-Base interactions energy: -419.696 where: short stacking energy: -185.022 Base-Backbone interact. energy: -0.044 local terms energy: -195.381611 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -554.379951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.379951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.889322 (E_RNA) where: Base-Base interactions energy: -384.703 where: short stacking energy: -179.252 Base-Backbone interact. energy: 4.197 local terms energy: -174.384112 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -515.851297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.851297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.899740 (E_RNA) where: Base-Base interactions energy: -326.809 where: short stacking energy: -150.252 Base-Backbone interact. energy: -0.380 local terms energy: -188.711083 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -36.107 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: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -388.843060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.843060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.843060 (E_RNA) where: Base-Base interactions energy: -233.191 where: short stacking energy: -120.218 Base-Backbone interact. energy: -0.686 local terms energy: -154.965770 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -30.010 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: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -435.977730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.977730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.096332 (E_RNA) where: Base-Base interactions energy: -285.951 where: short stacking energy: -135.393 Base-Backbone interact. energy: 3.926 local terms energy: -154.071316 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -26.199 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: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -418.042611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.042611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.113217 (E_RNA) where: Base-Base interactions energy: -282.932 where: short stacking energy: -135.946 Base-Backbone interact. energy: 1.057 local terms energy: -136.237555 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -345.449722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.449722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.624724 (E_RNA) where: Base-Base interactions energy: -203.752 where: short stacking energy: -104.625 Base-Backbone interact. energy: -0.055 local terms energy: -141.818355 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -19.637 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: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -682.609157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.609157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.609157 (E_RNA) where: Base-Base interactions energy: -456.186 where: short stacking energy: -226.775 Base-Backbone interact. energy: -0.599 local terms energy: -225.823790 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -64.278 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: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -642.169347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.169347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.898107 (E_RNA) where: Base-Base interactions energy: -436.563 where: short stacking energy: -193.458 Base-Backbone interact. energy: 0.549 local terms energy: -206.883686 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -54.982 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -651.596088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.596088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.698611 (E_RNA) where: Base-Base interactions energy: -435.471 where: short stacking energy: -214.063 Base-Backbone interact. energy: 0.537 local terms energy: -216.764880 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -62.744 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: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -599.956164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.956164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.003175 (E_RNA) where: Base-Base interactions energy: -394.470 where: short stacking energy: -186.969 Base-Backbone interact. energy: -1.365 local terms energy: -204.168030 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -47.945 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: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -540.141777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.141777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.185359 (E_RNA) where: Base-Base interactions energy: -371.695 where: short stacking energy: -157.129 Base-Backbone interact. energy: -1.127 local terms energy: -167.363257 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -30.106 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: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -470.939017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.939017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.156574 (E_RNA) where: Base-Base interactions energy: -300.619 where: short stacking energy: -138.217 Base-Backbone interact. energy: -0.449 local terms energy: -170.088642 where: bonds (distance) C4'-P energy: -37.706 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -37.037 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: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -389.535639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.535639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.717091 (E_RNA) where: Base-Base interactions energy: -235.710 where: short stacking energy: -133.303 Base-Backbone interact. energy: -0.333 local terms energy: -153.674180 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -36.469 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -31.805 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -439.839653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.839653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.865053 (E_RNA) where: Base-Base interactions energy: -296.719 where: short stacking energy: -141.329 Base-Backbone interact. energy: 1.334 local terms energy: -144.480395 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -27.383 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -409.752212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.752212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.845878 (E_RNA) where: Base-Base interactions energy: -256.836 where: short stacking energy: -126.312 Base-Backbone interact. energy: -1.422 local terms energy: -151.588022 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -28.541 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: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -345.308097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.308097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.713858 (E_RNA) where: Base-Base interactions energy: -196.998 where: short stacking energy: -110.741 Base-Backbone interact. energy: -0.039 local terms energy: -148.676895 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -33.653 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -24.703 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: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -695.586446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.586446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.724447 (E_RNA) where: Base-Base interactions energy: -463.813 where: short stacking energy: -233.701 Base-Backbone interact. energy: -0.171 local terms energy: -231.740277 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -66.695 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -642.162050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.162050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.192432 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -199.438 Base-Backbone interact. energy: -0.593 local terms energy: -207.588694 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -60.031 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -662.700544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.700544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.826915 (E_RNA) where: Base-Base interactions energy: -450.104 where: short stacking energy: -219.695 Base-Backbone interact. energy: 0.422 local terms energy: -213.145209 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -63.259 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -592.251551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.251551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.310775 (E_RNA) where: Base-Base interactions energy: -407.635 where: short stacking energy: -191.946 Base-Backbone interact. energy: -0.526 local terms energy: -184.149290 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -547.728533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.728533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.728533 (E_RNA) where: Base-Base interactions energy: -358.275 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.075 local terms energy: -189.378956 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -39.367 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: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -509.112922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.112922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.279511 (E_RNA) where: Base-Base interactions energy: -329.482 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.797 local terms energy: -179.000638 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -461.031685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.031685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.258875 (E_RNA) where: Base-Base interactions energy: -280.731 where: short stacking energy: -145.283 Base-Backbone interact. energy: -0.668 local terms energy: -179.859798 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -36.820 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: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -368.700395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.700395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.962446 (E_RNA) where: Base-Base interactions energy: -217.405 where: short stacking energy: -104.382 Base-Backbone interact. energy: -0.398 local terms energy: -151.159363 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -20.173 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: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -388.452218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.452218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.772749 (E_RNA) where: Base-Base interactions energy: -240.768 where: short stacking energy: -118.152 Base-Backbone interact. energy: 3.015 local terms energy: -151.020044 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -27.964 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: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -385.063148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.063148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.441280 (E_RNA) where: Base-Base interactions energy: -228.514 where: short stacking energy: -104.962 Base-Backbone interact. energy: -0.002 local terms energy: -156.925364 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -689.779309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.779309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.806590 (E_RNA) where: Base-Base interactions energy: -469.642 where: short stacking energy: -222.300 Base-Backbone interact. energy: -0.494 local terms energy: -219.670306 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -62.894 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -680.072909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.072909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.370707 (E_RNA) where: Base-Base interactions energy: -468.613 where: short stacking energy: -236.333 Base-Backbone interact. energy: -0.205 local terms energy: -211.553009 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -39.984 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -65.181 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -627.960881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.960881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.124582 (E_RNA) where: Base-Base interactions energy: -418.198 where: short stacking energy: -211.628 Base-Backbone interact. energy: -0.387 local terms energy: -209.539074 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -61.523 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -607.637760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.637760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.816302 (E_RNA) where: Base-Base interactions energy: -419.186 where: short stacking energy: -196.940 Base-Backbone interact. energy: -0.546 local terms energy: -188.084424 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -525.774897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.774897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.834930 (E_RNA) where: Base-Base interactions energy: -354.597 where: short stacking energy: -161.300 Base-Backbone interact. energy: 0.474 local terms energy: -171.712569 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -498.687964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.687964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.930687 (E_RNA) where: Base-Base interactions energy: -312.473 where: short stacking energy: -155.365 Base-Backbone interact. energy: -1.589 local terms energy: -184.867911 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -469.152570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.152570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.235629 (E_RNA) where: Base-Base interactions energy: -300.683 where: short stacking energy: -152.824 Base-Backbone interact. energy: -0.283 local terms energy: -168.269824 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -33.726 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: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -426.619842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.619842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.904857 (E_RNA) where: Base-Base interactions energy: -274.449 where: short stacking energy: -124.019 Base-Backbone interact. energy: -0.516 local terms energy: -151.940528 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -390.952549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.952549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.083036 (E_RNA) where: Base-Base interactions energy: -232.434 where: short stacking energy: -122.102 Base-Backbone interact. energy: 0.008 local terms energy: -158.657707 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -32.653 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: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -377.122036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.122036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.293175 (E_RNA) where: Base-Base interactions energy: -234.006 where: short stacking energy: -123.076 Base-Backbone interact. energy: 0.417 local terms energy: -143.703974 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -25.629 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: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -686.606967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.606967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.703837 (E_RNA) where: Base-Base interactions energy: -459.177 where: short stacking energy: -220.511 Base-Backbone interact. energy: -0.183 local terms energy: -227.343567 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -61.677 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: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -685.883534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.883534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.888198 (E_RNA) where: Base-Base interactions energy: -465.397 where: short stacking energy: -229.248 Base-Backbone interact. energy: -0.195 local terms energy: -220.296623 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -67.913 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: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -632.329704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.329704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.462043 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -197.440 Base-Backbone interact. energy: -0.451 local terms energy: -225.362941 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -58.408 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: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -592.069352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.069352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.262569 (E_RNA) where: Base-Base interactions energy: -393.224 where: short stacking energy: -179.347 Base-Backbone interact. energy: -0.790 local terms energy: -198.249037 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -50.054 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: 286 Temperature: 1.100000 Total energy: -551.209055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.209055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.854669 (E_RNA) where: Base-Base interactions energy: -381.291 where: short stacking energy: -162.736 Base-Backbone interact. energy: 0.300 local terms energy: -170.863583 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -34.453 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: 286 Temperature: 1.150000 Total energy: -495.761241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.761241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.761241 (E_RNA) where: Base-Base interactions energy: -313.465 where: short stacking energy: -166.225 Base-Backbone interact. energy: -0.223 local terms energy: -182.073130 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -38.288 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -47.086 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: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -421.439676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.439676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.455434 (E_RNA) where: Base-Base interactions energy: -268.222 where: short stacking energy: -129.448 Base-Backbone interact. energy: -0.378 local terms energy: -152.855509 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -413.723435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.723435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.907504 (E_RNA) where: Base-Base interactions energy: -268.891 where: short stacking energy: -125.390 Base-Backbone interact. energy: 0.064 local terms energy: -145.080894 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -332.170328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.170328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.724451 (E_RNA) where: Base-Base interactions energy: -192.731 where: short stacking energy: -102.287 Base-Backbone interact. energy: -1.392 local terms energy: -138.601958 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -17.984 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: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -338.616159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.616159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.813514 (E_RNA) where: Base-Base interactions energy: -211.655 where: short stacking energy: -106.316 Base-Backbone interact. energy: 0.573 local terms energy: -127.731170 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -16.018 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: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -700.335775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.335775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.561812 (E_RNA) where: Base-Base interactions energy: -480.105 where: short stacking energy: -233.232 Base-Backbone interact. energy: -0.270 local terms energy: -220.187293 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -62.412 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: 287 Temperature: 0.950000 Total energy: -674.862171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.862171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.923868 (E_RNA) where: Base-Base interactions energy: -450.782 where: short stacking energy: -216.516 Base-Backbone interact. energy: -1.032 local terms energy: -223.110255 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -64.627 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -622.478055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.478055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.955246 (E_RNA) where: Base-Base interactions energy: -409.557 where: short stacking energy: -193.239 Base-Backbone interact. energy: -0.449 local terms energy: -212.949356 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -587.377657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.377657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.377657 (E_RNA) where: Base-Base interactions energy: -385.257 where: short stacking energy: -178.461 Base-Backbone interact. energy: -0.264 local terms energy: -201.856941 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -39.342 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -50.078 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: 287 Temperature: 1.100000 Total energy: -587.517176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.517176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.747242 (E_RNA) where: Base-Base interactions energy: -407.544 where: short stacking energy: -180.646 Base-Backbone interact. energy: -1.055 local terms energy: -179.148156 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -485.374920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.374920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.719931 (E_RNA) where: Base-Base interactions energy: -321.724 where: short stacking energy: -138.781 Base-Backbone interact. energy: 0.904 local terms energy: -164.900312 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -447.684746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.684746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.029043 (E_RNA) where: Base-Base interactions energy: -282.977 where: short stacking energy: -142.345 Base-Backbone interact. energy: -0.108 local terms energy: -164.944034 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -38.822 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -41.847 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: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -422.934538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.934538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.972725 (E_RNA) where: Base-Base interactions energy: -271.527 where: short stacking energy: -129.088 Base-Backbone interact. energy: -0.688 local terms energy: -150.756953 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -30.188 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: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -351.569222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.569222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.747739 (E_RNA) where: Base-Base interactions energy: -210.292 where: short stacking energy: -108.726 Base-Backbone interact. energy: -0.579 local terms energy: -140.876499 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -346.603543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.603543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.609225 (E_RNA) where: Base-Base interactions energy: -212.963 where: short stacking energy: -123.242 Base-Backbone interact. energy: -1.032 local terms energy: -132.614755 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -23.470 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: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -686.761230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.761230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.100329 (E_RNA) where: Base-Base interactions energy: -469.490 where: short stacking energy: -223.991 Base-Backbone interact. energy: -0.235 local terms energy: -217.374895 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -38.730 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -62.163 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: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -669.485555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.485555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.544025 (E_RNA) where: Base-Base interactions energy: -447.017 where: short stacking energy: -218.852 Base-Backbone interact. energy: -0.208 local terms energy: -222.318528 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -41.804 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -63.791 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: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -618.082244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.082244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.248853 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -201.195 Base-Backbone interact. energy: -0.498 local terms energy: -197.041766 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -41.350 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -52.287 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: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -595.847615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.847615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.897220 (E_RNA) where: Base-Base interactions energy: -406.832 where: short stacking energy: -179.686 Base-Backbone interact. energy: -0.651 local terms energy: -188.414963 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -48.847 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: 288 Temperature: 1.100000 Total energy: -588.406443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.406443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.443714 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -175.195 Base-Backbone interact. energy: -1.827 local terms energy: -194.529786 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -48.335 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: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -514.705285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.705285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.746412 (E_RNA) where: Base-Base interactions energy: -339.969 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.328 local terms energy: -174.449200 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -45.900 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: 288 Temperature: 1.200000 Total energy: -471.057881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.057881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.112519 (E_RNA) where: Base-Base interactions energy: -296.433 where: short stacking energy: -142.814 Base-Backbone interact. energy: -1.540 local terms energy: -173.139508 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -36.937 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -39.540 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: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -428.612218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.612218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.832485 (E_RNA) where: Base-Base interactions energy: -288.997 where: short stacking energy: -135.800 Base-Backbone interact. energy: -1.306 local terms energy: -138.529986 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -24.398 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -331.921759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.921759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.140917 (E_RNA) where: Base-Base interactions energy: -190.371 where: short stacking energy: -92.730 Base-Backbone interact. energy: -1.380 local terms energy: -140.389803 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -323.688237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.688237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.828998 (E_RNA) where: Base-Base interactions energy: -196.479 where: short stacking energy: -98.670 Base-Backbone interact. energy: -0.588 local terms energy: -126.762123 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -10.880 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: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -692.730371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.730371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.753932 (E_RNA) where: Base-Base interactions energy: -470.717 where: short stacking energy: -229.479 Base-Backbone interact. energy: -0.768 local terms energy: -221.268787 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -65.854 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -672.103297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.103297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.156597 (E_RNA) where: Base-Base interactions energy: -441.607 where: short stacking energy: -217.722 Base-Backbone interact. energy: -0.797 local terms energy: -229.752488 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -45.658 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -65.817 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -639.902736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.902736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.083473 (E_RNA) where: Base-Base interactions energy: -424.172 where: short stacking energy: -196.661 Base-Backbone interact. energy: -1.186 local terms energy: -214.725565 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -56.294 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -621.562109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.562109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.582960 (E_RNA) where: Base-Base interactions energy: -435.784 where: short stacking energy: -193.951 Base-Backbone interact. energy: 0.621 local terms energy: -186.419104 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -586.714743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.714743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.309640 (E_RNA) where: Base-Base interactions energy: -386.131 where: short stacking energy: -182.749 Base-Backbone interact. energy: -0.643 local terms energy: -200.535640 where: bonds (distance) C4'-P energy: -35.843 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -51.864 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: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -532.736852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.736852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.462678 (E_RNA) where: Base-Base interactions energy: -339.999 where: short stacking energy: -172.002 Base-Backbone interact. energy: 0.310 local terms energy: -193.773865 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -51.461 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: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -457.530584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.530584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.589247 (E_RNA) where: Base-Base interactions energy: -272.748 where: short stacking energy: -140.769 Base-Backbone interact. energy: 0.284 local terms energy: -185.126008 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -434.556172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.556172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.821442 (E_RNA) where: Base-Base interactions energy: -274.156 where: short stacking energy: -131.255 Base-Backbone interact. energy: -0.902 local terms energy: -159.764287 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -359.187851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.187851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.283123 (E_RNA) where: Base-Base interactions energy: -214.269 where: short stacking energy: -102.018 Base-Backbone interact. energy: 1.258 local terms energy: -146.272367 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -363.117533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.117533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.311130 (E_RNA) where: Base-Base interactions energy: -222.576 where: short stacking energy: -113.094 Base-Backbone interact. energy: 3.787 local terms energy: -144.522061 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -28.871 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -676.116807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.116807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.337599 (E_RNA) where: Base-Base interactions energy: -445.878 where: short stacking energy: -216.203 Base-Backbone interact. energy: -0.988 local terms energy: -229.471914 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -63.973 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -676.716586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.716586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.808625 (E_RNA) where: Base-Base interactions energy: -454.561 where: short stacking energy: -214.543 Base-Backbone interact. energy: -0.321 local terms energy: -221.926076 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -62.861 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -627.321195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.321195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.743666 (E_RNA) where: Base-Base interactions energy: -427.420 where: short stacking energy: -193.984 Base-Backbone interact. energy: -0.382 local terms energy: -199.941503 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -604.494678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.494678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.658640 (E_RNA) where: Base-Base interactions energy: -409.123 where: short stacking energy: -186.481 Base-Backbone interact. energy: -1.253 local terms energy: -194.282988 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -54.292 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: 290 Temperature: 1.100000 Total energy: -531.101926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.101926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.149380 (E_RNA) where: Base-Base interactions energy: -350.363 where: short stacking energy: -175.611 Base-Backbone interact. energy: 0.921 local terms energy: -181.706985 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -45.804 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: 290 Temperature: 1.150000 Total energy: -578.230835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.230835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.348458 (E_RNA) where: Base-Base interactions energy: -393.622 where: short stacking energy: -191.697 Base-Backbone interact. energy: -1.004 local terms energy: -183.721711 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -481.708790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.708790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.130244 (E_RNA) where: Base-Base interactions energy: -317.536 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.494 local terms energy: -164.100137 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -432.085322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.085322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.304919 (E_RNA) where: Base-Base interactions energy: -285.169 where: short stacking energy: -135.602 Base-Backbone interact. energy: 0.442 local terms energy: -147.578240 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -376.136894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.136894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.373724 (E_RNA) where: Base-Base interactions energy: -223.502 where: short stacking energy: -120.892 Base-Backbone interact. energy: 0.315 local terms energy: -153.187116 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -37.070 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -24.517 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: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -333.253384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.253384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.322800 (E_RNA) where: Base-Base interactions energy: -186.701 where: short stacking energy: -98.033 Base-Backbone interact. energy: -0.264 local terms energy: -146.357282 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -19.598 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: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -687.524562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.524562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.632225 (E_RNA) where: Base-Base interactions energy: -470.342 where: short stacking energy: -223.219 Base-Backbone interact. energy: -0.037 local terms energy: -217.252807 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -65.004 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: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -670.211696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.211696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.475440 (E_RNA) where: Base-Base interactions energy: -446.170 where: short stacking energy: -220.851 Base-Backbone interact. energy: 0.377 local terms energy: -224.682507 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -62.569 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -638.663189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.663189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.822540 (E_RNA) where: Base-Base interactions energy: -436.174 where: short stacking energy: -196.038 Base-Backbone interact. energy: -0.885 local terms energy: -201.763218 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -51.006 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: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -616.015303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.015303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.326769 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -178.781 Base-Backbone interact. energy: -0.471 local terms energy: -200.660047 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -514.400545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.400545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.658239 (E_RNA) where: Base-Base interactions energy: -337.926 where: short stacking energy: -144.390 Base-Backbone interact. energy: -0.482 local terms energy: -176.250522 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -34.958 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: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -543.876008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.876008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.084102 (E_RNA) where: Base-Base interactions energy: -362.985 where: short stacking energy: -172.275 Base-Backbone interact. energy: 0.325 local terms energy: -181.424382 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -45.138 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: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -468.879732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.879732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.063298 (E_RNA) where: Base-Base interactions energy: -309.760 where: short stacking energy: -137.808 Base-Backbone interact. energy: -1.030 local terms energy: -158.273086 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -29.338 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: 291 Temperature: 1.250000 Total energy: -440.664046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.664046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.812527 (E_RNA) where: Base-Base interactions energy: -271.524 where: short stacking energy: -138.034 Base-Backbone interact. energy: 1.844 local terms energy: -171.131990 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -36.307 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: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -343.905144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.905144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.991216 (E_RNA) where: Base-Base interactions energy: -193.770 where: short stacking energy: -96.411 Base-Backbone interact. energy: 0.034 local terms energy: -150.255387 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -20.321 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: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -323.786821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.786821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.912134 (E_RNA) where: Base-Base interactions energy: -196.113 where: short stacking energy: -101.157 Base-Backbone interact. energy: 2.093 local terms energy: -129.891638 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -17.329 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: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -673.464800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.464800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.669506 (E_RNA) where: Base-Base interactions energy: -442.849 where: short stacking energy: -210.500 Base-Backbone interact. energy: -0.435 local terms energy: -230.385062 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -62.974 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -655.755029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.755029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.825785 (E_RNA) where: Base-Base interactions energy: -446.152 where: short stacking energy: -216.738 Base-Backbone interact. energy: -0.378 local terms energy: -209.295869 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -60.959 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -620.476665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.476665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.535969 (E_RNA) where: Base-Base interactions energy: -419.737 where: short stacking energy: -198.140 Base-Backbone interact. energy: -0.385 local terms energy: -200.413727 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -621.403876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.403876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.667065 (E_RNA) where: Base-Base interactions energy: -431.317 where: short stacking energy: -194.022 Base-Backbone interact. energy: -0.544 local terms energy: -189.806181 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -562.255178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.255178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.390154 (E_RNA) where: Base-Base interactions energy: -374.912 where: short stacking energy: -178.880 Base-Backbone interact. energy: -0.281 local terms energy: -187.197343 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -505.250324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.250324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.273340 (E_RNA) where: Base-Base interactions energy: -331.463 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.184 local terms energy: -173.626046 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -485.059768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.059768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.102823 (E_RNA) where: Base-Base interactions energy: -310.064 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.457 local terms energy: -174.581892 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -41.780 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: 292 Temperature: 1.250000 Total energy: -423.846178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.846178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.937335 (E_RNA) where: Base-Base interactions energy: -259.328 where: short stacking energy: -123.993 Base-Backbone interact. energy: -0.471 local terms energy: -164.138546 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -26.165 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: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -334.967539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.967539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.977856 (E_RNA) where: Base-Base interactions energy: -203.428 where: short stacking energy: -108.267 Base-Backbone interact. energy: -0.158 local terms energy: -131.391617 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -23.179 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: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -337.240890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.240890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.307896 (E_RNA) where: Base-Base interactions energy: -201.958 where: short stacking energy: -99.662 Base-Backbone interact. energy: 0.851 local terms energy: -136.201164 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -15.811 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -676.310671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.310671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.312277 (E_RNA) where: Base-Base interactions energy: -452.157 where: short stacking energy: -214.011 Base-Backbone interact. energy: 0.425 local terms energy: -224.580309 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -47.378 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -61.868 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: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -664.256648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.256648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.281952 (E_RNA) where: Base-Base interactions energy: -446.682 where: short stacking energy: -220.558 Base-Backbone interact. energy: -0.507 local terms energy: -217.092592 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -63.509 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -612.758692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.758692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.885489 (E_RNA) where: Base-Base interactions energy: -412.561 where: short stacking energy: -191.594 Base-Backbone interact. energy: -0.616 local terms energy: -199.708154 where: bonds (distance) C4'-P energy: -41.066 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -594.785242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.785242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.871828 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -179.878 Base-Backbone interact. energy: -1.092 local terms energy: -188.811316 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -45.150 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -586.142600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.457681 (E_RNA) where: Base-Base interactions energy: -396.845 where: short stacking energy: -187.446 Base-Backbone interact. energy: -1.201 local terms energy: -188.411191 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -49.017 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -50.050 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: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -502.734721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.734721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.903423 (E_RNA) where: Base-Base interactions energy: -321.089 where: short stacking energy: -164.023 Base-Backbone interact. energy: 0.873 local terms energy: -182.687686 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -43.514 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: 293 Temperature: 1.200000 Total energy: -458.490245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.490245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.606025 (E_RNA) where: Base-Base interactions energy: -293.995 where: short stacking energy: -137.275 Base-Backbone interact. energy: -0.492 local terms energy: -164.118671 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -29.080 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: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -376.885268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.885268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.024902 (E_RNA) where: Base-Base interactions energy: -236.217 where: short stacking energy: -116.677 Base-Backbone interact. energy: 1.311 local terms energy: -142.118619 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -19.368 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: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -388.830274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.830274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.254103 (E_RNA) where: Base-Base interactions energy: -239.182 where: short stacking energy: -122.068 Base-Backbone interact. energy: -1.151 local terms energy: -148.920895 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -24.792 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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -326.629240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.629240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.837494 (E_RNA) where: Base-Base interactions energy: -192.665 where: short stacking energy: -98.919 Base-Backbone interact. energy: 4.226 local terms energy: -138.397685 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -16.452 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: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -670.944359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.944359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.008056 (E_RNA) where: Base-Base interactions energy: -446.044 where: short stacking energy: -216.886 Base-Backbone interact. energy: -1.248 local terms energy: -223.715473 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -64.786 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -666.770566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.770566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.997735 (E_RNA) where: Base-Base interactions energy: -454.701 where: short stacking energy: -211.383 Base-Backbone interact. energy: -0.284 local terms energy: -212.012701 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -624.527052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.527052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.642936 (E_RNA) where: Base-Base interactions energy: -425.966 where: short stacking energy: -194.275 Base-Backbone interact. energy: 0.715 local terms energy: -199.391805 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -49.464 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: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -573.583412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.583412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.813166 (E_RNA) where: Base-Base interactions energy: -380.259 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.451 local terms energy: -193.103134 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -586.907026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.907026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.015099 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -185.314 Base-Backbone interact. energy: -0.476 local terms energy: -183.894890 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -503.740188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.740188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.913859 (E_RNA) where: Base-Base interactions energy: -330.287 where: short stacking energy: -154.491 Base-Backbone interact. energy: -0.022 local terms energy: -173.605344 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -38.661 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: 294 Temperature: 1.200000 Total energy: -471.428791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.428791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.751587 (E_RNA) where: Base-Base interactions energy: -297.227 where: short stacking energy: -139.308 Base-Backbone interact. energy: -0.561 local terms energy: -173.962780 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -37.234 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -35.355 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: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -384.930711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.930711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.150342 (E_RNA) where: Base-Base interactions energy: -242.896 where: short stacking energy: -113.055 Base-Backbone interact. energy: -0.678 local terms energy: -141.576926 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -393.359760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.359760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.539618 (E_RNA) where: Base-Base interactions energy: -242.005 where: short stacking energy: -118.274 Base-Backbone interact. energy: -1.044 local terms energy: -150.490088 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -334.189656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.189656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.284062 (E_RNA) where: Base-Base interactions energy: -190.953 where: short stacking energy: -94.081 Base-Backbone interact. energy: -1.432 local terms energy: -141.898962 where: bonds (distance) C4'-P energy: -37.816 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -15.284 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: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -679.916477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.916477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.237934 (E_RNA) where: Base-Base interactions energy: -451.654 where: short stacking energy: -222.793 Base-Backbone interact. energy: -0.662 local terms energy: -227.921419 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -65.479 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: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -679.106385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.106385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.126928 (E_RNA) where: Base-Base interactions energy: -464.251 where: short stacking energy: -214.454 Base-Backbone interact. energy: 0.374 local terms energy: -215.250016 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -600.352417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.352417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.665416 (E_RNA) where: Base-Base interactions energy: -399.932 where: short stacking energy: -198.932 Base-Backbone interact. energy: -1.463 local terms energy: -199.271324 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -49.760 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: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -606.876858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.876858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.971273 (E_RNA) where: Base-Base interactions energy: -416.578 where: short stacking energy: -193.679 Base-Backbone interact. energy: -0.870 local terms energy: -189.522930 where: bonds (distance) C4'-P energy: -36.558 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -570.954925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.954925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206897 (E_RNA) where: Base-Base interactions energy: -379.155 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.929 local terms energy: -191.123399 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -40.921 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -455.327101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.327101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.513428 (E_RNA) where: Base-Base interactions energy: -301.299 where: short stacking energy: -130.984 Base-Backbone interact. energy: -1.941 local terms energy: -152.273438 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -35.083 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -493.749902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.749902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.856424 (E_RNA) where: Base-Base interactions energy: -330.552 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.232 local terms energy: -163.072799 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -38.449 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: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -354.953810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.953810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.369493 (E_RNA) where: Base-Base interactions energy: -214.164 where: short stacking energy: -114.122 Base-Backbone interact. energy: 0.257 local terms energy: -141.462830 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -15.093 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -339.814584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.814584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.157094 (E_RNA) where: Base-Base interactions energy: -213.949 where: short stacking energy: -100.946 Base-Backbone interact. energy: -2.503 local terms energy: -123.705670 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -18.308 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: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -337.480135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.480135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.544853 (E_RNA) where: Base-Base interactions energy: -205.163 where: short stacking energy: -108.436 Base-Backbone interact. energy: 6.089 local terms energy: -138.470404 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -16.527 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: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -697.327291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.327291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.354133 (E_RNA) where: Base-Base interactions energy: -468.939 where: short stacking energy: -230.059 Base-Backbone interact. energy: -0.149 local terms energy: -228.266268 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -69.443 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -663.189748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.189748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.303818 (E_RNA) where: Base-Base interactions energy: -454.747 where: short stacking energy: -213.392 Base-Backbone interact. energy: -0.412 local terms energy: -208.144700 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -41.136 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -61.670 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: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -615.368142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.368142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.388994 (E_RNA) where: Base-Base interactions energy: -426.956 where: short stacking energy: -200.406 Base-Backbone interact. energy: 0.834 local terms energy: -189.266685 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -52.791 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -594.894634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.894634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.089294 (E_RNA) where: Base-Base interactions energy: -413.305 where: short stacking energy: -186.185 Base-Backbone interact. energy: -1.439 local terms energy: -180.345274 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -557.870657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.870657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.031485 (E_RNA) where: Base-Base interactions energy: -378.617 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.358 local terms energy: -179.056373 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -460.897705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.897705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.061911 (E_RNA) where: Base-Base interactions energy: -287.277 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.539 local terms energy: -173.246180 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -37.239 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: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -469.244197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.244197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.350910 (E_RNA) where: Base-Base interactions energy: -316.563 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.693 local terms energy: -152.094516 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -33.351 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: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -370.777250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.777250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.798167 (E_RNA) where: Base-Base interactions energy: -221.539 where: short stacking energy: -114.468 Base-Backbone interact. energy: -0.320 local terms energy: -148.938865 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -349.497343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.497343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.760665 (E_RNA) where: Base-Base interactions energy: -211.659 where: short stacking energy: -106.162 Base-Backbone interact. energy: 1.584 local terms energy: -139.686034 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -17.949 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: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -348.248042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.248042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.574083 (E_RNA) where: Base-Base interactions energy: -193.780 where: short stacking energy: -100.161 Base-Backbone interact. energy: -0.979 local terms energy: -153.815381 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -697.247637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.247637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.309592 (E_RNA) where: Base-Base interactions energy: -468.511 where: short stacking energy: -232.136 Base-Backbone interact. energy: -0.305 local terms energy: -228.493331 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -67.804 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: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -681.733006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.733006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.345199 (E_RNA) where: Base-Base interactions energy: -478.641 where: short stacking energy: -223.904 Base-Backbone interact. energy: -0.365 local terms energy: -203.338450 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -64.560 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: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -596.664231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.664231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.745758 (E_RNA) where: Base-Base interactions energy: -395.621 where: short stacking energy: -203.820 Base-Backbone interact. energy: -1.151 local terms energy: -199.973718 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -57.613 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -597.333854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.333854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.659610 (E_RNA) where: Base-Base interactions energy: -410.760 where: short stacking energy: -193.965 Base-Backbone interact. energy: -0.230 local terms energy: -186.669647 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -576.418066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.418066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.663783 (E_RNA) where: Base-Base interactions energy: -386.840 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.484 local terms energy: -189.339551 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -492.507776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.507776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.835120 (E_RNA) where: Base-Base interactions energy: -327.171 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.126 local terms energy: -165.538594 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -40.530 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: 297 Temperature: 1.200000 Total energy: -444.870254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.870254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.873440 (E_RNA) where: Base-Base interactions energy: -270.028 where: short stacking energy: -136.356 Base-Backbone interact. energy: -0.935 local terms energy: -173.910426 where: bonds (distance) C4'-P energy: -37.990 bonds (distance) P-C4' energy: -36.738 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -31.064 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: 8, replica: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -388.337496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.337496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.454664 (E_RNA) where: Base-Base interactions energy: -233.992 where: short stacking energy: -116.404 Base-Backbone interact. energy: -0.370 local terms energy: -154.092649 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -12.881 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -354.565375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.565375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.635477 (E_RNA) where: Base-Base interactions energy: -222.281 where: short stacking energy: -105.493 Base-Backbone interact. energy: -0.377 local terms energy: -131.978128 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -14.648 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: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -329.958589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.958589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.159268 (E_RNA) where: Base-Base interactions energy: -188.519 where: short stacking energy: -79.950 Base-Backbone interact. energy: 0.309 local terms energy: -141.949469 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -695.426899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.426899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.799282 (E_RNA) where: Base-Base interactions energy: -478.120 where: short stacking energy: -226.399 Base-Backbone interact. energy: -0.194 local terms energy: -217.485613 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -65.850 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -675.785593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.785593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.847649 (E_RNA) where: Base-Base interactions energy: -457.177 where: short stacking energy: -225.396 Base-Backbone interact. energy: -0.567 local terms energy: -218.103426 where: bonds (distance) C4'-P energy: -34.262 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -615.137316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.137316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.167207 (E_RNA) where: Base-Base interactions energy: -421.962 where: short stacking energy: -198.881 Base-Backbone interact. energy: -0.716 local terms energy: -192.489571 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -54.702 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -615.144344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.144344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.389906 (E_RNA) where: Base-Base interactions energy: -413.731 where: short stacking energy: -195.526 Base-Backbone interact. energy: -0.105 local terms energy: -201.554209 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -51.509 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: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -595.232484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.232484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.345655 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -186.501 Base-Backbone interact. energy: 1.146 local terms energy: -189.364890 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -51.192 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: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -518.326461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.326461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.555390 (E_RNA) where: Base-Base interactions energy: -348.040 where: short stacking energy: -147.570 Base-Backbone interact. energy: -1.004 local terms energy: -169.511619 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -32.575 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: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -438.569631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.569631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.731831 (E_RNA) where: Base-Base interactions energy: -260.358 where: short stacking energy: -133.343 Base-Backbone interact. energy: 0.833 local terms energy: -179.207098 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -356.694992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.694992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.905399 (E_RNA) where: Base-Base interactions energy: -210.469 where: short stacking energy: -109.454 Base-Backbone interact. energy: 0.370 local terms energy: -146.806212 where: bonds (distance) C4'-P energy: -35.185 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -357.727121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.727121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.799903 (E_RNA) where: Base-Base interactions energy: -226.803 where: short stacking energy: -116.061 Base-Backbone interact. energy: -1.057 local terms energy: -129.939846 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -15.712 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -347.609981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.609981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.762511 (E_RNA) where: Base-Base interactions energy: -210.796 where: short stacking energy: -111.092 Base-Backbone interact. energy: -0.401 local terms energy: -136.564710 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -20.928 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: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -703.852170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.852170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.852170 (E_RNA) where: Base-Base interactions energy: -488.502 where: short stacking energy: -224.350 Base-Backbone interact. energy: -1.292 local terms energy: -214.057996 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -63.536 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: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -655.738016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.738016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.809286 (E_RNA) where: Base-Base interactions energy: -439.082 where: short stacking energy: -204.352 Base-Backbone interact. energy: -0.184 local terms energy: -216.542797 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -625.260125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.260125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.558374 (E_RNA) where: Base-Base interactions energy: -414.128 where: short stacking energy: -180.237 Base-Backbone interact. energy: -0.077 local terms energy: -211.353255 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -36.480 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -618.365611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.365611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.418182 (E_RNA) where: Base-Base interactions energy: -421.361 where: short stacking energy: -203.598 Base-Backbone interact. energy: -0.659 local terms energy: -196.398909 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -51.322 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: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -578.204383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.204383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.582401 (E_RNA) where: Base-Base interactions energy: -386.444 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.286 local terms energy: -191.852114 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -47.477 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -45.332 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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -507.526687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.526687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.559404 (E_RNA) where: Base-Base interactions energy: -337.500 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.828 local terms energy: -169.231781 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -43.471 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: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -419.670040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.670040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.887479 (E_RNA) where: Base-Base interactions energy: -267.185 where: short stacking energy: -125.939 Base-Backbone interact. energy: -0.940 local terms energy: -151.762066 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -367.652088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.652088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.692910 (E_RNA) where: Base-Base interactions energy: -221.127 where: short stacking energy: -119.261 Base-Backbone interact. energy: 0.096 local terms energy: -146.662302 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -23.754 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: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -351.846841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.846841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.906027 (E_RNA) where: Base-Base interactions energy: -208.775 where: short stacking energy: -108.204 Base-Backbone interact. energy: 0.808 local terms energy: -143.938783 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -24.590 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: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -357.787852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.787852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.825102 (E_RNA) where: Base-Base interactions energy: -215.958 where: short stacking energy: -115.597 Base-Backbone interact. energy: -0.447 local terms energy: -141.419988 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -21.917 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: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -688.128776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.128776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.382905 (E_RNA) where: Base-Base interactions energy: -466.131 where: short stacking energy: -225.780 Base-Backbone interact. energy: -0.176 local terms energy: -222.076123 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -65.113 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: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -657.422899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.422899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.735016 (E_RNA) where: Base-Base interactions energy: -449.738 where: short stacking energy: -209.995 Base-Backbone interact. energy: -0.271 local terms energy: -207.725629 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -60.164 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -625.317044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.317044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.555637 (E_RNA) where: Base-Base interactions energy: -426.343 where: short stacking energy: -215.120 Base-Backbone interact. energy: 2.029 local terms energy: -201.242056 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -53.668 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -605.020241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.020241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.022975 (E_RNA) where: Base-Base interactions energy: -406.318 where: short stacking energy: -181.549 Base-Backbone interact. energy: -0.189 local terms energy: -198.516451 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -577.382813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.382813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.382813 (E_RNA) where: Base-Base interactions energy: -385.126 where: short stacking energy: -181.260 Base-Backbone interact. energy: -0.977 local terms energy: -191.280278 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -45.149 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: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -474.057954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.057954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.413282 (E_RNA) where: Base-Base interactions energy: -314.143 where: short stacking energy: -147.658 Base-Backbone interact. energy: -0.567 local terms energy: -159.703433 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -399.459637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.459637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.550295 (E_RNA) where: Base-Base interactions energy: -236.085 where: short stacking energy: -128.413 Base-Backbone interact. energy: 1.324 local terms energy: -164.788748 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -351.001547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.001547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.573031 (E_RNA) where: Base-Base interactions energy: -211.175 where: short stacking energy: -112.492 Base-Backbone interact. energy: -0.287 local terms energy: -140.110713 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -18.017 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: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -366.649153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.649153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.902832 (E_RNA) where: Base-Base interactions energy: -225.759 where: short stacking energy: -109.207 Base-Backbone interact. energy: -2.248 local terms energy: -138.895555 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -361.767617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.767617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.790754 (E_RNA) where: Base-Base interactions energy: -215.545 where: short stacking energy: -103.655 Base-Backbone interact. energy: -0.640 local terms energy: -145.605217 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -19.828 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: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -679.055051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.055051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.107501 (E_RNA) where: Base-Base interactions energy: -457.100 where: short stacking energy: -225.788 Base-Backbone interact. energy: -0.624 local terms energy: -221.383588 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -643.199734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.199734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.290487 (E_RNA) where: Base-Base interactions energy: -425.774 where: short stacking energy: -218.451 Base-Backbone interact. energy: 0.224 local terms energy: -217.740796 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -36.392 tors. eta vs tors. theta energy: -58.482 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -652.030028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.030028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.040809 (E_RNA) where: Base-Base interactions energy: -440.636 where: short stacking energy: -206.601 Base-Backbone interact. energy: -0.088 local terms energy: -211.316650 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -30.642 tors. eta vs tors. theta energy: -62.061 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: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -608.970782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.970782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.041433 (E_RNA) where: Base-Base interactions energy: -427.073 where: short stacking energy: -202.778 Base-Backbone interact. energy: -0.228 local terms energy: -181.740031 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -52.653 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -550.720528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.720528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.827770 (E_RNA) where: Base-Base interactions energy: -380.722 where: short stacking energy: -174.510 Base-Backbone interact. energy: -0.277 local terms energy: -169.828968 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -499.784010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.784010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.993146 (E_RNA) where: Base-Base interactions energy: -332.627 where: short stacking energy: -158.702 Base-Backbone interact. energy: -2.021 local terms energy: -165.345004 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -417.968076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.968076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.011009 (E_RNA) where: Base-Base interactions energy: -270.817 where: short stacking energy: -112.508 Base-Backbone interact. energy: -0.121 local terms energy: -147.073107 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -21.522 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: 301 Temperature: 1.250000 Total energy: -397.046243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.046243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.078128 (E_RNA) where: Base-Base interactions energy: -263.311 where: short stacking energy: -143.739 Base-Backbone interact. energy: 0.553 local terms energy: -134.320060 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -345.070839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.070839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.283220 (E_RNA) where: Base-Base interactions energy: -203.535 where: short stacking energy: -112.010 Base-Backbone interact. energy: 0.426 local terms energy: -142.175035 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -13.415 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -358.369046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.369046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.027584 (E_RNA) where: Base-Base interactions energy: -211.678 where: short stacking energy: -107.760 Base-Backbone interact. energy: 1.517 local terms energy: -148.866783 where: bonds (distance) C4'-P energy: -35.632 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -21.690 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: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -682.259080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.259080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.302182 (E_RNA) where: Base-Base interactions energy: -459.374 where: short stacking energy: -219.507 Base-Backbone interact. energy: -0.547 local terms energy: -222.381551 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -66.834 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: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -641.273637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.273637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.370929 (E_RNA) where: Base-Base interactions energy: -426.775 where: short stacking energy: -209.826 Base-Backbone interact. energy: 0.601 local terms energy: -215.196095 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -62.881 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -650.455075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.455075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.599067 (E_RNA) where: Base-Base interactions energy: -442.122 where: short stacking energy: -222.018 Base-Backbone interact. energy: -0.209 local terms energy: -208.267886 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -64.516 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: 302 Temperature: 1.050000 Total energy: -594.598729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.598729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.942361 (E_RNA) where: Base-Base interactions energy: -400.093 where: short stacking energy: -186.169 Base-Backbone interact. energy: -0.977 local terms energy: -193.872376 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -53.493 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: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -582.715888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.715888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.671675 (E_RNA) where: Base-Base interactions energy: -416.355 where: short stacking energy: -183.637 Base-Backbone interact. energy: 0.938 local terms energy: -168.255145 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -487.719818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.719818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.752604 (E_RNA) where: Base-Base interactions energy: -313.428 where: short stacking energy: -152.761 Base-Backbone interact. energy: -0.366 local terms energy: -173.959134 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -40.599 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: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -419.601424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.601424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.638972 (E_RNA) where: Base-Base interactions energy: -260.083 where: short stacking energy: -133.500 Base-Backbone interact. energy: 1.283 local terms energy: -160.838900 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -28.945 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: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -376.705346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.705346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.906209 (E_RNA) where: Base-Base interactions energy: -221.425 where: short stacking energy: -99.424 Base-Backbone interact. energy: -0.681 local terms energy: -154.800324 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -359.992608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.992608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.218229 (E_RNA) where: Base-Base interactions energy: -218.180 where: short stacking energy: -108.008 Base-Backbone interact. energy: 0.875 local terms energy: -142.912726 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -20.706 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: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -348.622241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.622241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.637430 (E_RNA) where: Base-Base interactions energy: -207.942 where: short stacking energy: -104.598 Base-Backbone interact. energy: 0.348 local terms energy: -141.044042 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -36.115 flat angles C4'-P-C4' energy: -36.061 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -19.555 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: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -693.842921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.842921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.860160 (E_RNA) where: Base-Base interactions energy: -476.650 where: short stacking energy: -219.688 Base-Backbone interact. energy: -0.286 local terms energy: -216.924820 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -63.081 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: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -647.498522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.498522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.653885 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -220.816 Base-Backbone interact. energy: -0.220 local terms energy: -213.989999 where: bonds (distance) C4'-P energy: -37.910 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -63.793 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: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -651.729026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.729026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.788995 (E_RNA) where: Base-Base interactions energy: -443.894 where: short stacking energy: -217.910 Base-Backbone interact. energy: -0.256 local terms energy: -207.638708 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -64.579 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -604.620509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.620509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.701060 (E_RNA) where: Base-Base interactions energy: -405.172 where: short stacking energy: -185.793 Base-Backbone interact. energy: -1.837 local terms energy: -197.692149 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -565.198096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.198096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.826807 (E_RNA) where: Base-Base interactions energy: -371.296 where: short stacking energy: -181.242 Base-Backbone interact. energy: 1.442 local terms energy: -195.972403 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -508.236160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.236160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.515696 (E_RNA) where: Base-Base interactions energy: -331.771 where: short stacking energy: -156.813 Base-Backbone interact. energy: 0.456 local terms energy: -177.201144 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -413.657667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.657667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.743745 (E_RNA) where: Base-Base interactions energy: -254.804 where: short stacking energy: -116.516 Base-Backbone interact. energy: 3.694 local terms energy: -162.633779 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -23.926 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: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -363.850120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.850120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.988464 (E_RNA) where: Base-Base interactions energy: -218.550 where: short stacking energy: -111.637 Base-Backbone interact. energy: 0.821 local terms energy: -146.259501 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -358.493334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.493334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.823465 (E_RNA) where: Base-Base interactions energy: -210.479 where: short stacking energy: -106.964 Base-Backbone interact. energy: -0.239 local terms energy: -148.105139 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -36.002 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -19.159 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -348.219150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.219150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.625804 (E_RNA) where: Base-Base interactions energy: -223.549 where: short stacking energy: -110.241 Base-Backbone interact. energy: 4.313 local terms energy: -129.390352 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -18.077 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: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -705.723474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.723474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.020610 (E_RNA) where: Base-Base interactions energy: -475.589 where: short stacking energy: -224.402 Base-Backbone interact. energy: 2.622 local terms energy: -233.053590 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -65.984 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -647.668102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.668102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.695690 (E_RNA) where: Base-Base interactions energy: -441.510 where: short stacking energy: -198.831 Base-Backbone interact. energy: -0.319 local terms energy: -205.866647 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -60.263 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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -619.457236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.457236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.572477 (E_RNA) where: Base-Base interactions energy: -426.909 where: short stacking energy: -193.912 Base-Backbone interact. energy: -0.600 local terms energy: -192.063892 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -46.314 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -635.061888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.061888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.349093 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -208.321 Base-Backbone interact. energy: 0.538 local terms energy: -202.482953 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -56.593 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: 304 Temperature: 1.100000 Total energy: -550.794894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.794894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.794894 (E_RNA) where: Base-Base interactions energy: -364.385 where: short stacking energy: -177.253 Base-Backbone interact. energy: -0.504 local terms energy: -185.905463 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -44.658 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: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -504.592882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.592882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.602902 (E_RNA) where: Base-Base interactions energy: -324.948 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.159 local terms energy: -179.495705 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -36.562 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: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -417.250218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.250218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.310573 (E_RNA) where: Base-Base interactions energy: -264.093 where: short stacking energy: -124.995 Base-Backbone interact. energy: 0.305 local terms energy: -153.522621 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -22.834 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: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -385.000809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.000809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.575747 (E_RNA) where: Base-Base interactions energy: -237.287 where: short stacking energy: -115.523 Base-Backbone interact. energy: 1.121 local terms energy: -149.409166 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -25.238 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: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -355.014789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.014789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.078990 (E_RNA) where: Base-Base interactions energy: -213.005 where: short stacking energy: -109.912 Base-Backbone interact. energy: -0.513 local terms energy: -141.561501 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -21.126 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: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -342.462526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.462526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.501184 (E_RNA) where: Base-Base interactions energy: -202.396 where: short stacking energy: -104.456 Base-Backbone interact. energy: 0.673 local terms energy: -140.778423 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -19.400 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: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -682.855033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.855033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.350446 (E_RNA) where: Base-Base interactions energy: -470.128 where: short stacking energy: -222.432 Base-Backbone interact. energy: -0.251 local terms energy: -212.971685 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -60.858 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -645.266182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.266182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.461772 (E_RNA) where: Base-Base interactions energy: -445.310 where: short stacking energy: -213.777 Base-Backbone interact. energy: 0.563 local terms energy: -200.714549 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -52.119 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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -618.910826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.910826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.133247 (E_RNA) where: Base-Base interactions energy: -404.417 where: short stacking energy: -199.183 Base-Backbone interact. energy: -0.160 local terms energy: -214.555975 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -57.076 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -654.587950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.587950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.669112 (E_RNA) where: Base-Base interactions energy: -442.568 where: short stacking energy: -208.936 Base-Backbone interact. energy: -0.524 local terms energy: -211.576724 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -61.082 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -549.582698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.582698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.632207 (E_RNA) where: Base-Base interactions energy: -372.343 where: short stacking energy: -178.121 Base-Backbone interact. energy: -0.804 local terms energy: -176.485808 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -37.173 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -49.777 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: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -466.759601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.759601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.815565 (E_RNA) where: Base-Base interactions energy: -294.996 where: short stacking energy: -144.050 Base-Backbone interact. energy: -0.085 local terms energy: -171.735284 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -407.465848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.465848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.477996 (E_RNA) where: Base-Base interactions energy: -241.922 where: short stacking energy: -103.524 Base-Backbone interact. energy: -1.749 local terms energy: -163.806866 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -29.045 tors. eta vs tors. theta energy: -27.707 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -384.770365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.770365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.297595 (E_RNA) where: Base-Base interactions energy: -228.613 where: short stacking energy: -121.085 Base-Backbone interact. energy: 1.199 local terms energy: -157.883526 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -37.032 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -23.188 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: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -347.144010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.144010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.471676 (E_RNA) where: Base-Base interactions energy: -210.776 where: short stacking energy: -106.504 Base-Backbone interact. energy: 5.062 local terms energy: -141.757911 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -15.940 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: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -336.634417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.634417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.732477 (E_RNA) where: Base-Base interactions energy: -199.080 where: short stacking energy: -101.345 Base-Backbone interact. energy: 0.084 local terms energy: -137.736544 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -15.798 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: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -696.443595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.443595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.662654 (E_RNA) where: Base-Base interactions energy: -476.671 where: short stacking energy: -215.790 Base-Backbone interact. energy: -0.168 local terms energy: -219.823172 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -66.049 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -659.998055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.998055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.047273 (E_RNA) where: Base-Base interactions energy: -440.598 where: short stacking energy: -197.652 Base-Backbone interact. energy: 0.803 local terms energy: -220.252447 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -62.143 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: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -655.130377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.130377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.405557 (E_RNA) where: Base-Base interactions energy: -440.663 where: short stacking energy: -219.467 Base-Backbone interact. energy: -0.314 local terms energy: -214.428356 where: bonds (distance) C4'-P energy: -38.283 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -66.475 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -603.057510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.057510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.095915 (E_RNA) where: Base-Base interactions energy: -410.746 where: short stacking energy: -186.321 Base-Backbone interact. energy: -0.051 local terms energy: -192.298748 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -529.123686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.123686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.239364 (E_RNA) where: Base-Base interactions energy: -344.993 where: short stacking energy: -170.367 Base-Backbone interact. energy: -0.467 local terms energy: -183.778487 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -39.505 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -43.271 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: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -468.787455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.787455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.099445 (E_RNA) where: Base-Base interactions energy: -296.768 where: short stacking energy: -139.854 Base-Backbone interact. energy: -1.147 local terms energy: -171.183746 where: bonds (distance) C4'-P energy: -36.243 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -450.062474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.062474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.510568 (E_RNA) where: Base-Base interactions energy: -288.165 where: short stacking energy: -134.392 Base-Backbone interact. energy: -0.157 local terms energy: -162.187927 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -37.809 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -31.942 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: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -410.943720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.943720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.242751 (E_RNA) where: Base-Base interactions energy: -251.287 where: short stacking energy: -110.719 Base-Backbone interact. energy: -0.788 local terms energy: -159.167331 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -21.656 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -345.329433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.329433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.425905 (E_RNA) where: Base-Base interactions energy: -214.812 where: short stacking energy: -112.201 Base-Backbone interact. energy: 0.590 local terms energy: -131.204510 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -16.276 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -342.940206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.940206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.034967 (E_RNA) where: Base-Base interactions energy: -209.963 where: short stacking energy: -90.456 Base-Backbone interact. energy: -1.432 local terms energy: -131.639953 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -14.388 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: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -680.544020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.544020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.544020 (E_RNA) where: Base-Base interactions energy: -462.634 where: short stacking energy: -210.727 Base-Backbone interact. energy: -0.531 local terms energy: -217.378956 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -62.021 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: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -686.498022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.498022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.709490 (E_RNA) where: Base-Base interactions energy: -465.989 where: short stacking energy: -228.324 Base-Backbone interact. energy: -0.331 local terms energy: -220.389508 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -62.201 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: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -628.728945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.728945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.056308 (E_RNA) where: Base-Base interactions energy: -428.531 where: short stacking energy: -201.278 Base-Backbone interact. energy: -0.346 local terms energy: -200.179182 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -583.357762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.357762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.379353 (E_RNA) where: Base-Base interactions energy: -400.918 where: short stacking energy: -182.197 Base-Backbone interact. energy: -0.004 local terms energy: -182.457497 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -536.228994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.228994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.295906 (E_RNA) where: Base-Base interactions energy: -361.964 where: short stacking energy: -164.791 Base-Backbone interact. energy: 1.689 local terms energy: -176.021171 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -510.179624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.179624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.707073 (E_RNA) where: Base-Base interactions energy: -328.195 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.576 local terms energy: -181.936305 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -36.658 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -43.300 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: 3 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -408.720082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.720082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.042231 (E_RNA) where: Base-Base interactions energy: -250.631 where: short stacking energy: -118.810 Base-Backbone interact. energy: -0.501 local terms energy: -157.910342 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -30.537 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: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -387.070605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.070605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.297162 (E_RNA) where: Base-Base interactions energy: -236.453 where: short stacking energy: -115.351 Base-Backbone interact. energy: -0.264 local terms energy: -150.580407 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -26.444 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: 307 Temperature: 1.300000 Total energy: -363.863871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.863871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.941539 (E_RNA) where: Base-Base interactions energy: -212.633 where: short stacking energy: -97.095 Base-Backbone interact. energy: 0.495 local terms energy: -151.803745 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -21.535 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: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -325.304982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.304982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.546680 (E_RNA) where: Base-Base interactions energy: -199.461 where: short stacking energy: -100.001 Base-Backbone interact. energy: -0.649 local terms energy: -125.437034 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -10.799 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: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -686.830167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.830167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.985476 (E_RNA) where: Base-Base interactions energy: -474.505 where: short stacking energy: -229.164 Base-Backbone interact. energy: 0.252 local terms energy: -212.732619 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -60.929 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: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -671.568970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.568970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.609276 (E_RNA) where: Base-Base interactions energy: -454.458 where: short stacking energy: -208.916 Base-Backbone interact. energy: -1.090 local terms energy: -216.061506 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -59.233 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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -625.967216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.967216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.050988 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -198.731 Base-Backbone interact. energy: 0.853 local terms energy: -197.619804 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -55.534 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -592.799598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.799598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.890332 (E_RNA) where: Base-Base interactions energy: -407.520 where: short stacking energy: -177.904 Base-Backbone interact. energy: -0.042 local terms energy: -185.327912 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -537.755709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.755709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.106894 (E_RNA) where: Base-Base interactions energy: -348.936 where: short stacking energy: -177.758 Base-Backbone interact. energy: -0.084 local terms energy: -189.087843 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -45.712 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -533.740598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.740598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.083838 (E_RNA) where: Base-Base interactions energy: -340.206 where: short stacking energy: -157.788 Base-Backbone interact. energy: -0.123 local terms energy: -193.754857 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -410.514280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.514280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.662179 (E_RNA) where: Base-Base interactions energy: -254.632 where: short stacking energy: -135.214 Base-Backbone interact. energy: -0.174 local terms energy: -155.856324 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -393.838630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.838630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.301467 (E_RNA) where: Base-Base interactions energy: -247.728 where: short stacking energy: -106.900 Base-Backbone interact. energy: 0.876 local terms energy: -147.449273 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -19.520 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: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -375.121093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.121093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.151653 (E_RNA) where: Base-Base interactions energy: -235.111 where: short stacking energy: -106.510 Base-Backbone interact. energy: -1.080 local terms energy: -138.960917 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -34.421 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -17.054 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: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -365.403953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.403953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.700470 (E_RNA) where: Base-Base interactions energy: -233.348 where: short stacking energy: -100.846 Base-Backbone interact. energy: -1.010 local terms energy: -131.341896 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -15.502 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: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -684.079394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.079394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.113791 (E_RNA) where: Base-Base interactions energy: -462.224 where: short stacking energy: -222.563 Base-Backbone interact. energy: -0.628 local terms energy: -221.261623 where: bonds (distance) C4'-P energy: -43.367 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -59.596 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -696.965186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.965186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.423418 (E_RNA) where: Base-Base interactions energy: -465.263 where: short stacking energy: -233.989 Base-Backbone interact. energy: -0.214 local terms energy: -231.946845 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -68.409 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: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -625.309422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.309422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.318818 (E_RNA) where: Base-Base interactions energy: -420.233 where: short stacking energy: -191.036 Base-Backbone interact. energy: -0.806 local terms energy: -204.280280 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -53.099 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: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -591.874988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.874988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.946787 (E_RNA) where: Base-Base interactions energy: -381.377 where: short stacking energy: -174.620 Base-Backbone interact. energy: -0.062 local terms energy: -210.506889 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -53.256 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: 309 Temperature: 1.100000 Total energy: -528.380697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.380697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.593552 (E_RNA) where: Base-Base interactions energy: -353.701 where: short stacking energy: -166.434 Base-Backbone interact. energy: 1.162 local terms energy: -176.054159 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -45.848 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -520.975103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.975103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.141307 (E_RNA) where: Base-Base interactions energy: -339.302 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.585 local terms energy: -181.254268 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -430.530003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.530003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.687711 (E_RNA) where: Base-Base interactions energy: -256.745 where: short stacking energy: -132.613 Base-Backbone interact. energy: -0.664 local terms energy: -173.279398 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -398.823580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.823580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.882241 (E_RNA) where: Base-Base interactions energy: -237.914 where: short stacking energy: -122.242 Base-Backbone interact. energy: -0.698 local terms energy: -160.269880 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -338.042504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.042504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.167186 (E_RNA) where: Base-Base interactions energy: -210.836 where: short stacking energy: -115.691 Base-Backbone interact. energy: -0.632 local terms energy: -126.699062 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -13.956 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: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -335.973672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.973672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.041275 (E_RNA) where: Base-Base interactions energy: -221.608 where: short stacking energy: -115.291 Base-Backbone interact. energy: 0.054 local terms energy: -114.487157 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -23.850 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: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -705.404304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.404304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.441840 (E_RNA) where: Base-Base interactions energy: -478.199 where: short stacking energy: -235.499 Base-Backbone interact. energy: -0.506 local terms energy: -226.737098 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -70.435 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: 5 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -681.095706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.095706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.181066 (E_RNA) where: Base-Base interactions energy: -472.485 where: short stacking energy: -214.534 Base-Backbone interact. energy: 1.020 local terms energy: -209.715825 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -62.999 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: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -645.554074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.554074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.886154 (E_RNA) where: Base-Base interactions energy: -442.608 where: short stacking energy: -214.921 Base-Backbone interact. energy: -1.524 local terms energy: -201.755022 where: bonds (distance) C4'-P energy: -40.701 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -55.538 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -602.965904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.965904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.269942 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -195.858 Base-Backbone interact. energy: 0.301 local terms energy: -196.741892 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -53.618 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: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -551.717144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.717144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.717144 (E_RNA) where: Base-Base interactions energy: -370.672 where: short stacking energy: -183.098 Base-Backbone interact. energy: 1.423 local terms energy: -182.468679 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -38.812 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -42.103 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: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -509.814371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.814371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.961290 (E_RNA) where: Base-Base interactions energy: -330.842 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.087 local terms energy: -179.032103 where: bonds (distance) C4'-P energy: -35.925 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -42.443 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: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -410.779767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.779767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.110783 (E_RNA) where: Base-Base interactions energy: -251.736 where: short stacking energy: -129.427 Base-Backbone interact. energy: -0.423 local terms energy: -158.951204 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -387.956820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.956820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.166718 (E_RNA) where: Base-Base interactions energy: -238.818 where: short stacking energy: -116.482 Base-Backbone interact. energy: -1.250 local terms energy: -148.098726 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -372.697390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.697390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.267102 (E_RNA) where: Base-Base interactions energy: -215.319 where: short stacking energy: -109.558 Base-Backbone interact. energy: -0.786 local terms energy: -157.162285 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -339.543008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.543008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.078517 (E_RNA) where: Base-Base interactions energy: -203.042 where: short stacking energy: -101.068 Base-Backbone interact. energy: -1.206 local terms energy: -135.830497 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -683.349813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.349813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.452508 (E_RNA) where: Base-Base interactions energy: -458.687 where: short stacking energy: -226.326 Base-Backbone interact. energy: -0.249 local terms energy: -224.516978 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -61.754 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: 5 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -660.995453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.995453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.240555 (E_RNA) where: Base-Base interactions energy: -441.729 where: short stacking energy: -202.918 Base-Backbone interact. energy: 0.050 local terms energy: -219.561640 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -49.232 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -60.929 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -632.224568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.224568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.131400 (E_RNA) where: Base-Base interactions energy: -441.859 where: short stacking energy: -199.466 Base-Backbone interact. energy: -0.610 local terms energy: -190.662557 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -55.191 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -565.395650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.395650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.454596 (E_RNA) where: Base-Base interactions energy: -375.016 where: short stacking energy: -158.688 Base-Backbone interact. energy: 2.849 local terms energy: -193.287807 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -41.112 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -581.572337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.572337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.107303 (E_RNA) where: Base-Base interactions energy: -393.653 where: short stacking energy: -189.209 Base-Backbone interact. energy: 0.071 local terms energy: -188.525932 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -485.522762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.522762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.755724 (E_RNA) where: Base-Base interactions energy: -315.958 where: short stacking energy: -150.262 Base-Backbone interact. energy: 0.638 local terms energy: -170.435923 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -396.022761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.022761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.103362 (E_RNA) where: Base-Base interactions energy: -243.152 where: short stacking energy: -109.640 Base-Backbone interact. energy: -0.420 local terms energy: -152.531239 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -362.220584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.220584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.483595 (E_RNA) where: Base-Base interactions energy: -223.721 where: short stacking energy: -119.301 Base-Backbone interact. energy: -0.559 local terms energy: -138.204014 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -25.665 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: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -360.607914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.607914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.059216 (E_RNA) where: Base-Base interactions energy: -211.831 where: short stacking energy: -116.559 Base-Backbone interact. energy: -0.277 local terms energy: -148.951695 where: bonds (distance) C4'-P energy: -33.822 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -18.401 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: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -343.813376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.813376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.821376 (E_RNA) where: Base-Base interactions energy: -198.245 where: short stacking energy: -91.705 Base-Backbone interact. energy: -0.390 local terms energy: -145.185806 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -18.842 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: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -679.679975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.679975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.679975 (E_RNA) where: Base-Base interactions energy: -451.737 where: short stacking energy: -231.984 Base-Backbone interact. energy: -0.415 local terms energy: -227.527797 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -68.394 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: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -658.230926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.230926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.612814 (E_RNA) where: Base-Base interactions energy: -444.317 where: short stacking energy: -211.407 Base-Backbone interact. energy: -0.162 local terms energy: -214.133784 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -62.468 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: 312 Temperature: 1.000000 Total energy: -600.776292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.776292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.891440 (E_RNA) where: Base-Base interactions energy: -400.193 where: short stacking energy: -192.367 Base-Backbone interact. energy: -0.194 local terms energy: -200.504336 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -39.324 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -54.608 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -581.275463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.275463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.387388 (E_RNA) where: Base-Base interactions energy: -406.254 where: short stacking energy: -191.708 Base-Backbone interact. energy: -1.872 local terms energy: -173.260526 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -565.995391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.995391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.995391 (E_RNA) where: Base-Base interactions energy: -372.222 where: short stacking energy: -171.685 Base-Backbone interact. energy: 0.871 local terms energy: -194.644031 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -43.794 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: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -462.936917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.936917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.099223 (E_RNA) where: Base-Base interactions energy: -306.935 where: short stacking energy: -150.279 Base-Backbone interact. energy: -0.633 local terms energy: -155.530794 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -419.705573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.705573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.714613 (E_RNA) where: Base-Base interactions energy: -260.474 where: short stacking energy: -123.211 Base-Backbone interact. energy: -0.175 local terms energy: -159.065298 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -27.073 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: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -360.307134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.307134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.352552 (E_RNA) where: Base-Base interactions energy: -216.891 where: short stacking energy: -112.973 Base-Backbone interact. energy: 3.617 local terms energy: -147.078335 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -19.387 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: 312 Temperature: 1.300000 Total energy: -343.434127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.434127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.813137 (E_RNA) where: Base-Base interactions energy: -193.671 where: short stacking energy: -104.131 Base-Backbone interact. energy: -0.291 local terms energy: -149.851176 where: bonds (distance) C4'-P energy: -38.059 bonds (distance) P-C4' energy: -36.410 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -350.549606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.549606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.581686 (E_RNA) where: Base-Base interactions energy: -215.393 where: short stacking energy: -110.730 Base-Backbone interact. energy: 0.261 local terms energy: -135.449270 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -26.314 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: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -688.744202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.744202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.290098 (E_RNA) where: Base-Base interactions energy: -467.159 where: short stacking energy: -224.401 Base-Backbone interact. energy: -0.204 local terms energy: -221.927030 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -60.746 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: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -690.415313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.415313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.464879 (E_RNA) where: Base-Base interactions energy: -468.959 where: short stacking energy: -234.307 Base-Backbone interact. energy: -0.176 local terms energy: -221.329281 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -66.260 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -627.592666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.592666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.915499 (E_RNA) where: Base-Base interactions energy: -423.388 where: short stacking energy: -201.033 Base-Backbone interact. energy: 0.579 local terms energy: -205.106332 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -56.426 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: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -574.771994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.771994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.007328 (E_RNA) where: Base-Base interactions energy: -382.194 where: short stacking energy: -164.895 Base-Backbone interact. energy: 0.961 local terms energy: -193.774670 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -583.352761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.352761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.421836 (E_RNA) where: Base-Base interactions energy: -387.036 where: short stacking energy: -170.640 Base-Backbone interact. energy: 0.731 local terms energy: -197.116874 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -54.725 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -478.851289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.851289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.875295 (E_RNA) where: Base-Base interactions energy: -309.605 where: short stacking energy: -157.336 Base-Backbone interact. energy: 0.094 local terms energy: -169.364952 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -469.957992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.957992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.003394 (E_RNA) where: Base-Base interactions energy: -297.975 where: short stacking energy: -135.881 Base-Backbone interact. energy: -0.192 local terms energy: -171.835443 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -34.052 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: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -353.699565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.699565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.008045 (E_RNA) where: Base-Base interactions energy: -210.566 where: short stacking energy: -113.048 Base-Backbone interact. energy: -0.508 local terms energy: -142.933224 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -20.761 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: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -351.261799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.261799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.579430 (E_RNA) where: Base-Base interactions energy: -208.036 where: short stacking energy: -102.890 Base-Backbone interact. energy: 1.193 local terms energy: -144.736293 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -9.520 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: 313 Temperature: 1.350000 Total energy: -347.963736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.963736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.963736 (E_RNA) where: Base-Base interactions energy: -213.473 where: short stacking energy: -109.591 Base-Backbone interact. energy: -0.431 local terms energy: -134.059317 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -15.662 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: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -681.675751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.675751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.779769 (E_RNA) where: Base-Base interactions energy: -460.688 where: short stacking energy: -226.599 Base-Backbone interact. energy: 0.410 local terms energy: -221.501793 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -64.591 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: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -676.213187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.213187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.298812 (E_RNA) where: Base-Base interactions energy: -454.419 where: short stacking energy: -218.924 Base-Backbone interact. energy: -0.232 local terms energy: -221.647679 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -60.819 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -624.305788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.305788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.675197 (E_RNA) where: Base-Base interactions energy: -431.631 where: short stacking energy: -191.567 Base-Backbone interact. energy: -0.185 local terms energy: -192.860127 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -52.347 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: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -592.003944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.003944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.697558 (E_RNA) where: Base-Base interactions energy: -397.424 where: short stacking energy: -186.446 Base-Backbone interact. energy: -0.190 local terms energy: -195.084286 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -36.555 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -50.576 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: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -574.618704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.618704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.118476 (E_RNA) where: Base-Base interactions energy: -387.224 where: short stacking energy: -178.427 Base-Backbone interact. energy: -0.640 local terms energy: -187.254406 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -490.119848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.119848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.170626 (E_RNA) where: Base-Base interactions energy: -317.593 where: short stacking energy: -143.615 Base-Backbone interact. energy: -0.385 local terms energy: -172.192631 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -28.051 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -454.304860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.304860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.460601 (E_RNA) where: Base-Base interactions energy: -292.889 where: short stacking energy: -141.782 Base-Backbone interact. energy: -1.010 local terms energy: -160.562480 where: bonds (distance) C4'-P energy: -33.934 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -33.622 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: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -352.317384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.317384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.453678 (E_RNA) where: Base-Base interactions energy: -219.643 where: short stacking energy: -91.810 Base-Backbone interact. energy: -1.370 local terms energy: -131.440571 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -10.029 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: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -362.360841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.360841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.510274 (E_RNA) where: Base-Base interactions energy: -223.298 where: short stacking energy: -119.018 Base-Backbone interact. energy: -0.301 local terms energy: -138.911283 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -19.635 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: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -332.620486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.620486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.911989 (E_RNA) where: Base-Base interactions energy: -211.019 where: short stacking energy: -114.352 Base-Backbone interact. energy: 6.418 local terms energy: -128.310581 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -25.191 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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -676.600414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.600414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.648445 (E_RNA) where: Base-Base interactions energy: -453.839 where: short stacking energy: -217.581 Base-Backbone interact. energy: -0.444 local terms energy: -222.365909 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -682.683431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.683431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.906980 (E_RNA) where: Base-Base interactions energy: -463.265 where: short stacking energy: -231.727 Base-Backbone interact. energy: -0.136 local terms energy: -219.505596 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -604.294675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.294675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.314140 (E_RNA) where: Base-Base interactions energy: -401.511 where: short stacking energy: -186.800 Base-Backbone interact. energy: -1.299 local terms energy: -201.503918 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -48.519 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: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -592.997231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.997231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.214777 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -190.083 Base-Backbone interact. energy: -0.498 local terms energy: -197.151761 where: bonds (distance) C4'-P energy: -39.838 bonds (distance) P-C4' energy: -38.938 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -557.176310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.176310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.272037 (E_RNA) where: Base-Base interactions energy: -374.037 where: short stacking energy: -173.029 Base-Backbone interact. energy: -0.466 local terms energy: -182.768980 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -491.813728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.813728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.939022 (E_RNA) where: Base-Base interactions energy: -321.007 where: short stacking energy: -150.555 Base-Backbone interact. energy: -0.135 local terms energy: -170.796287 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -466.645730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.645730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.690303 (E_RNA) where: Base-Base interactions energy: -305.679 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.189 local terms energy: -160.823186 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -39.093 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: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -372.059520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.059520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.473967 (E_RNA) where: Base-Base interactions energy: -221.675 where: short stacking energy: -124.964 Base-Backbone interact. energy: 3.586 local terms energy: -154.385083 where: bonds (distance) C4'-P energy: -31.217 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -352.232347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.232347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.479297 (E_RNA) where: Base-Base interactions energy: -207.105 where: short stacking energy: -105.486 Base-Backbone interact. energy: -0.423 local terms energy: -144.951298 where: bonds (distance) C4'-P energy: -35.732 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -17.840 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: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -331.743016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.743016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.987004 (E_RNA) where: Base-Base interactions energy: -201.576 where: short stacking energy: -98.838 Base-Backbone interact. energy: 1.285 local terms energy: -131.695968 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -17.565 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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -677.108380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.108380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.502406 (E_RNA) where: Base-Base interactions energy: -451.423 where: short stacking energy: -210.245 Base-Backbone interact. energy: 0.332 local terms energy: -226.411154 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -48.897 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -61.393 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -686.606384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.606384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.751941 (E_RNA) where: Base-Base interactions energy: -466.106 where: short stacking energy: -227.657 Base-Backbone interact. energy: -0.117 local terms energy: -220.528183 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -65.441 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: 316 Temperature: 1.000000 Total energy: -627.644385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.644385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.670444 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -198.824 Base-Backbone interact. energy: -0.490 local terms energy: -211.863502 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -56.357 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -584.544750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.544750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.916798 (E_RNA) where: Base-Base interactions energy: -389.525 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.491 local terms energy: -194.900977 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -537.750659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.750659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.797993 (E_RNA) where: Base-Base interactions energy: -362.729 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.136 local terms energy: -174.932387 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -532.346439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.346439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.398034 (E_RNA) where: Base-Base interactions energy: -355.081 where: short stacking energy: -165.600 Base-Backbone interact. energy: 0.503 local terms energy: -177.820254 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -46.936 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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -397.767068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.767068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.122078 (E_RNA) where: Base-Base interactions energy: -239.063 where: short stacking energy: -122.110 Base-Backbone interact. energy: -0.198 local terms energy: -158.861134 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -362.893743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.893743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.022786 (E_RNA) where: Base-Base interactions energy: -213.231 where: short stacking energy: -110.283 Base-Backbone interact. energy: -0.492 local terms energy: -149.299235 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -331.070026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.070026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.225519 (E_RNA) where: Base-Base interactions energy: -191.854 where: short stacking energy: -85.273 Base-Backbone interact. energy: 0.047 local terms energy: -139.418651 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -17.364 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -328.372429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.372429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.424901 (E_RNA) where: Base-Base interactions energy: -203.192 where: short stacking energy: -99.481 Base-Backbone interact. energy: -0.543 local terms energy: -124.689993 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -21.017 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: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -680.730570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.730570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.859218 (E_RNA) where: Base-Base interactions energy: -444.599 where: short stacking energy: -212.385 Base-Backbone interact. energy: 0.581 local terms energy: -236.840829 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -62.795 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -681.834604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.834604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.839484 (E_RNA) where: Base-Base interactions energy: -459.300 where: short stacking energy: -223.506 Base-Backbone interact. energy: -0.709 local terms energy: -221.830435 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -70.849 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: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -622.989484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.989484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.313820 (E_RNA) where: Base-Base interactions energy: -410.771 where: short stacking energy: -193.971 Base-Backbone interact. energy: 0.073 local terms energy: -212.615741 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -53.538 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: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -588.187853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.187853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187853 (E_RNA) where: Base-Base interactions energy: -386.850 where: short stacking energy: -180.597 Base-Backbone interact. energy: 0.653 local terms energy: -201.990980 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -48.527 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: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -549.385646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.385646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.385646 (E_RNA) where: Base-Base interactions energy: -357.961 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.819 local terms energy: -190.606227 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -47.848 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: 7 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -499.693172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.693172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.821077 (E_RNA) where: Base-Base interactions energy: -319.575 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.481 local terms energy: -179.764796 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -34.233 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: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -401.965046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.965046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.111714 (E_RNA) where: Base-Base interactions energy: -257.845 where: short stacking energy: -129.857 Base-Backbone interact. energy: 0.714 local terms energy: -144.980849 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -29.036 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: 317 Temperature: 1.250000 Total energy: -375.317711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.317711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.582211 (E_RNA) where: Base-Base interactions energy: -229.245 where: short stacking energy: -127.961 Base-Backbone interact. energy: -0.413 local terms energy: -145.924602 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -26.639 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: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -333.338971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.338971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.416777 (E_RNA) where: Base-Base interactions energy: -195.831 where: short stacking energy: -106.578 Base-Backbone interact. energy: 2.868 local terms energy: -140.454102 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -16.841 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: 317 Temperature: 1.350000 Total energy: -341.920662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.920662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.076449 (E_RNA) where: Base-Base interactions energy: -210.058 where: short stacking energy: -101.008 Base-Backbone interact. energy: 0.678 local terms energy: -132.696203 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -12.170 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -689.569047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.569047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.834224 (E_RNA) where: Base-Base interactions energy: -461.052 where: short stacking energy: -228.679 Base-Backbone interact. energy: -0.751 local terms energy: -228.030931 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -64.845 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -656.809674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.809674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.178996 (E_RNA) where: Base-Base interactions energy: -431.537 where: short stacking energy: -210.806 Base-Backbone interact. energy: -0.217 local terms energy: -225.425019 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -68.207 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -641.334009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.334009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.334009 (E_RNA) where: Base-Base interactions energy: -438.033 where: short stacking energy: -210.198 Base-Backbone interact. energy: -0.311 local terms energy: -202.989533 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -35.441 tors. eta vs tors. theta energy: -59.082 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: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -590.777745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.777745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.828147 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -183.366 Base-Backbone interact. energy: -0.595 local terms energy: -182.282778 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -44.563 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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -577.569141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.569141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.696173 (E_RNA) where: Base-Base interactions energy: -390.843 where: short stacking energy: -180.128 Base-Backbone interact. energy: -0.245 local terms energy: -186.608237 where: bonds (distance) C4'-P energy: -37.740 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -464.545626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.545626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.730810 (E_RNA) where: Base-Base interactions energy: -299.110 where: short stacking energy: -131.369 Base-Backbone interact. energy: 0.755 local terms energy: -166.375437 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -391.848464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.848464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.132586 (E_RNA) where: Base-Base interactions energy: -224.030 where: short stacking energy: -120.752 Base-Backbone interact. energy: 0.515 local terms energy: -168.617205 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -33.546 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: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -364.889422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.889422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.945188 (E_RNA) where: Base-Base interactions energy: -209.581 where: short stacking energy: -106.599 Base-Backbone interact. energy: -0.421 local terms energy: -154.943199 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -20.159 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: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -353.379340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.379340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.606366 (E_RNA) where: Base-Base interactions energy: -220.550 where: short stacking energy: -117.794 Base-Backbone interact. energy: 1.190 local terms energy: -134.246406 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -16.404 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -340.485360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.485360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.530841 (E_RNA) where: Base-Base interactions energy: -207.960 where: short stacking energy: -105.773 Base-Backbone interact. energy: -0.248 local terms energy: -132.323178 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -19.153 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: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -694.431218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.431218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.468893 (E_RNA) where: Base-Base interactions energy: -463.124 where: short stacking energy: -225.135 Base-Backbone interact. energy: -0.884 local terms energy: -230.461101 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -37.074 tors. eta vs tors. theta energy: -68.746 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -651.977349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.977349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.419759 (E_RNA) where: Base-Base interactions energy: -443.395 where: short stacking energy: -226.418 Base-Backbone interact. energy: -0.101 local terms energy: -208.923853 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -64.795 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -627.403977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.403977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.523039 (E_RNA) where: Base-Base interactions energy: -419.758 where: short stacking energy: -183.854 Base-Backbone interact. energy: -0.353 local terms energy: -207.411872 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -619.539972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.539972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.619049 (E_RNA) where: Base-Base interactions energy: -411.869 where: short stacking energy: -209.141 Base-Backbone interact. energy: -0.886 local terms energy: -206.864712 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -54.620 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: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -599.564127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.564127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.876287 (E_RNA) where: Base-Base interactions energy: -419.913 where: short stacking energy: -187.477 Base-Backbone interact. energy: 2.842 local terms energy: -182.805941 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -47.117 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: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -455.551876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.551876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.614329 (E_RNA) where: Base-Base interactions energy: -296.297 where: short stacking energy: -136.681 Base-Backbone interact. energy: -0.429 local terms energy: -158.889011 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -23.540 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: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -367.111249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.111249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.304302 (E_RNA) where: Base-Base interactions energy: -209.543 where: short stacking energy: -116.620 Base-Backbone interact. energy: 1.449 local terms energy: -159.210819 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -38.584 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -366.207804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.207804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.458306 (E_RNA) where: Base-Base interactions energy: -228.533 where: short stacking energy: -131.841 Base-Backbone interact. energy: 0.399 local terms energy: -138.325130 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -25.700 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: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -361.004296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.004296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.012208 (E_RNA) where: Base-Base interactions energy: -216.157 where: short stacking energy: -116.593 Base-Backbone interact. energy: -0.134 local terms energy: -144.720812 where: bonds (distance) C4'-P energy: -37.638 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -26.890 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: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -348.707781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.707781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.962000 (E_RNA) where: Base-Base interactions energy: -214.961 where: short stacking energy: -122.914 Base-Backbone interact. energy: -0.972 local terms energy: -133.029002 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -23.417 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: 320 Temperature: 0.900000 Total energy: -679.174061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.174061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.431516 (E_RNA) where: Base-Base interactions energy: -453.111 where: short stacking energy: -221.039 Base-Backbone interact. energy: -0.045 local terms energy: -226.275849 where: bonds (distance) C4'-P energy: -40.985 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -63.333 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: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -679.688603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.688603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.766666 (E_RNA) where: Base-Base interactions energy: -465.879 where: short stacking energy: -220.472 Base-Backbone interact. energy: -0.173 local terms energy: -213.715350 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -59.018 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -604.974890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.974890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.098234 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -179.795 Base-Backbone interact. energy: 0.182 local terms energy: -207.180063 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -611.355723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.355723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.729414 (E_RNA) where: Base-Base interactions energy: -411.801 where: short stacking energy: -176.262 Base-Backbone interact. energy: -0.366 local terms energy: -199.562366 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -29.435 tors. eta vs tors. theta energy: -48.358 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: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -597.380910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.380910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.804026 (E_RNA) where: Base-Base interactions energy: -418.527 where: short stacking energy: -170.240 Base-Backbone interact. energy: 0.346 local terms energy: -179.623009 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -481.706145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.706145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.835438 (E_RNA) where: Base-Base interactions energy: -335.629 where: short stacking energy: -136.649 Base-Backbone interact. energy: -0.196 local terms energy: -146.010267 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -425.814667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.814667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.232447 (E_RNA) where: Base-Base interactions energy: -255.094 where: short stacking energy: -121.251 Base-Backbone interact. energy: -0.845 local terms energy: -170.294014 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -24.911 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: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -372.200398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.200398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.384275 (E_RNA) where: Base-Base interactions energy: -215.344 where: short stacking energy: -114.647 Base-Backbone interact. energy: -0.354 local terms energy: -156.686143 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -29.711 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: 320 Temperature: 1.300000 Total energy: -343.205932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.205932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.681957 (E_RNA) where: Base-Base interactions energy: -206.155 where: short stacking energy: -104.706 Base-Backbone interact. energy: -0.454 local terms energy: -137.072813 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -18.003 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -327.424051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.424051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.478896 (E_RNA) where: Base-Base interactions energy: -186.852 where: short stacking energy: -95.258 Base-Backbone interact. energy: 1.157 local terms energy: -141.784029 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -15.403 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: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -669.821348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.821348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.909957 (E_RNA) where: Base-Base interactions energy: -453.204 where: short stacking energy: -221.667 Base-Backbone interact. energy: -0.059 local terms energy: -216.646963 where: bonds (distance) C4'-P energy: -37.535 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -61.987 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -660.908023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.908023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.969004 (E_RNA) where: Base-Base interactions energy: -449.685 where: short stacking energy: -225.875 Base-Backbone interact. energy: -0.612 local terms energy: -210.671530 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -48.573 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -64.826 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -652.241720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.241720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.417428 (E_RNA) where: Base-Base interactions energy: -430.979 where: short stacking energy: -209.080 Base-Backbone interact. energy: 0.906 local terms energy: -222.344986 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -45.919 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -61.267 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: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -594.408897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.408897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.929967 (E_RNA) where: Base-Base interactions energy: -397.055 where: short stacking energy: -191.723 Base-Backbone interact. energy: 0.877 local terms energy: -198.752291 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -49.102 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: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -590.291831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.291831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.422257 (E_RNA) where: Base-Base interactions energy: -409.632 where: short stacking energy: -177.836 Base-Backbone interact. energy: -0.586 local terms energy: -180.204543 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -486.245479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.245479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.381147 (E_RNA) where: Base-Base interactions energy: -322.231 where: short stacking energy: -153.539 Base-Backbone interact. energy: -1.149 local terms energy: -163.001857 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -38.580 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -29.916 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -410.729974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.729974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.781402 (E_RNA) where: Base-Base interactions energy: -254.665 where: short stacking energy: -131.200 Base-Backbone interact. energy: -0.564 local terms energy: -155.552590 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -27.685 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: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -381.739056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.739056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.833365 (E_RNA) where: Base-Base interactions energy: -238.751 where: short stacking energy: -124.954 Base-Backbone interact. energy: 0.172 local terms energy: -143.253984 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -26.745 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: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -370.464712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.464712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.498872 (E_RNA) where: Base-Base interactions energy: -215.661 where: short stacking energy: -116.150 Base-Backbone interact. energy: -2.616 local terms energy: -152.222521 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -328.818767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.818767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.852691 (E_RNA) where: Base-Base interactions energy: -201.551 where: short stacking energy: -98.973 Base-Backbone interact. energy: -0.845 local terms energy: -126.456734 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -13.514 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -659.286960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.286960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.558656 (E_RNA) where: Base-Base interactions energy: -447.028 where: short stacking energy: -204.672 Base-Backbone interact. energy: -0.295 local terms energy: -212.235288 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -56.338 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -672.601253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.601253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.849296 (E_RNA) where: Base-Base interactions energy: -453.239 where: short stacking energy: -223.611 Base-Backbone interact. energy: -0.308 local terms energy: -219.302615 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -59.638 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: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -677.461454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.461454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.675226 (E_RNA) where: Base-Base interactions energy: -461.248 where: short stacking energy: -225.708 Base-Backbone interact. energy: -0.531 local terms energy: -215.896107 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -598.886690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.886690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.157091 (E_RNA) where: Base-Base interactions energy: -409.217 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.620 local terms energy: -189.320939 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -45.997 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: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -571.213345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.213345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.409754 (E_RNA) where: Base-Base interactions energy: -387.988 where: short stacking energy: -170.835 Base-Backbone interact. energy: -0.943 local terms energy: -182.477975 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -502.847607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.847607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.893491 (E_RNA) where: Base-Base interactions energy: -337.377 where: short stacking energy: -153.843 Base-Backbone interact. energy: -1.963 local terms energy: -163.553876 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -35.392 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: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -407.581701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.581701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.585345 (E_RNA) where: Base-Base interactions energy: -254.749 where: short stacking energy: -135.237 Base-Backbone interact. energy: 0.673 local terms energy: -153.508807 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -32.709 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: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -379.339519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.339519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.531768 (E_RNA) where: Base-Base interactions energy: -225.120 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.596 local terms energy: -153.815411 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -359.821288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.821288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.904292 (E_RNA) where: Base-Base interactions energy: -209.240 where: short stacking energy: -111.231 Base-Backbone interact. energy: -0.736 local terms energy: -149.928631 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -22.721 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: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -341.806037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.806037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.865664 (E_RNA) where: Base-Base interactions energy: -195.180 where: short stacking energy: -99.561 Base-Backbone interact. energy: -0.699 local terms energy: -145.986149 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -22.885 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: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -654.950879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.950879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.967515 (E_RNA) where: Base-Base interactions energy: -437.154 where: short stacking energy: -207.600 Base-Backbone interact. energy: -0.022 local terms energy: -217.791221 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -35.869 tors. eta vs tors. theta energy: -54.662 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: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -675.256759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.256759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.309590 (E_RNA) where: Base-Base interactions energy: -456.432 where: short stacking energy: -223.604 Base-Backbone interact. energy: -1.132 local terms energy: -217.745810 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -33.729 tors. eta vs tors. theta energy: -62.098 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: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -660.755915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.755915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.082903 (E_RNA) where: Base-Base interactions energy: -445.518 where: short stacking energy: -212.583 Base-Backbone interact. energy: -0.220 local terms energy: -215.344636 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -64.692 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: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -604.235851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.235851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.286704 (E_RNA) where: Base-Base interactions energy: -411.086 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.315 local terms energy: -192.885999 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -569.783336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.783336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.168520 (E_RNA) where: Base-Base interactions energy: -394.456 where: short stacking energy: -177.074 Base-Backbone interact. energy: -0.819 local terms energy: -174.894155 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -495.488688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.488688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.512010 (E_RNA) where: Base-Base interactions energy: -318.191 where: short stacking energy: -142.436 Base-Backbone interact. energy: -0.311 local terms energy: -177.010208 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -423.350666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.350666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.411517 (E_RNA) where: Base-Base interactions energy: -262.854 where: short stacking energy: -133.031 Base-Backbone interact. energy: -0.081 local terms energy: -160.475768 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -346.347133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.347133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.438198 (E_RNA) where: Base-Base interactions energy: -201.085 where: short stacking energy: -108.021 Base-Backbone interact. energy: -0.508 local terms energy: -144.845762 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -22.570 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: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -376.161410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.161410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.460710 (E_RNA) where: Base-Base interactions energy: -227.383 where: short stacking energy: -131.991 Base-Backbone interact. energy: 1.923 local terms energy: -151.001039 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -33.864 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: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -354.008627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.008627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.378608 (E_RNA) where: Base-Base interactions energy: -214.738 where: short stacking energy: -113.054 Base-Backbone interact. energy: 0.264 local terms energy: -139.903886 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -20.964 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: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -688.661020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.661020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.911093 (E_RNA) where: Base-Base interactions energy: -465.035 where: short stacking energy: -223.950 Base-Backbone interact. energy: -0.164 local terms energy: -223.711772 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -65.308 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: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -650.834323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.834323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.912368 (E_RNA) where: Base-Base interactions energy: -442.304 where: short stacking energy: -216.348 Base-Backbone interact. energy: -0.098 local terms energy: -208.510600 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -60.586 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -628.010355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.010355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.076127 (E_RNA) where: Base-Base interactions energy: -413.184 where: short stacking energy: -191.678 Base-Backbone interact. energy: -0.880 local terms energy: -214.012202 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -58.116 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -611.432875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.432875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.815766 (E_RNA) where: Base-Base interactions energy: -414.561 where: short stacking energy: -178.307 Base-Backbone interact. energy: -0.912 local terms energy: -196.342887 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -529.418672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.418672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.516750 (E_RNA) where: Base-Base interactions energy: -337.636 where: short stacking energy: -173.947 Base-Backbone interact. energy: 0.585 local terms energy: -192.465394 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -49.706 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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -561.339909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.339909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.792246 (E_RNA) where: Base-Base interactions energy: -367.099 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.032 local terms energy: -194.660683 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -428.353156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.353156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.808036 (E_RNA) where: Base-Base interactions energy: -268.086 where: short stacking energy: -137.704 Base-Backbone interact. energy: 2.025 local terms energy: -162.746798 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -362.940658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.940658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.971859 (E_RNA) where: Base-Base interactions energy: -229.639 where: short stacking energy: -107.095 Base-Backbone interact. energy: -0.625 local terms energy: -132.707491 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -21.705 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: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -352.018322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.018322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.018322 (E_RNA) where: Base-Base interactions energy: -205.479 where: short stacking energy: -91.719 Base-Backbone interact. energy: 0.842 local terms energy: -147.380725 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -21.711 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: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -337.916058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.916058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.114184 (E_RNA) where: Base-Base interactions energy: -194.051 where: short stacking energy: -97.931 Base-Backbone interact. energy: 0.559 local terms energy: -144.622837 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -22.372 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: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -692.831640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.831640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.043372 (E_RNA) where: Base-Base interactions energy: -463.554 where: short stacking energy: -228.593 Base-Backbone interact. energy: 0.102 local terms energy: -229.591302 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -64.625 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -649.676958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.676958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.747515 (E_RNA) where: Base-Base interactions energy: -440.567 where: short stacking energy: -208.357 Base-Backbone interact. energy: -0.289 local terms energy: -208.891027 where: bonds (distance) C4'-P energy: -36.799 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -58.545 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -625.846443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.846443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.075720 (E_RNA) where: Base-Base interactions energy: -419.826 where: short stacking energy: -205.335 Base-Backbone interact. energy: -0.191 local terms energy: -206.058542 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -56.931 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: 325 Temperature: 1.050000 Total energy: -564.431620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.431620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.956881 (E_RNA) where: Base-Base interactions energy: -383.231 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.537 local terms energy: -181.188683 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -520.237078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.237078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.296965 (E_RNA) where: Base-Base interactions energy: -338.635 where: short stacking energy: -154.092 Base-Backbone interact. energy: -1.024 local terms energy: -180.637531 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -41.431 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -555.840784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.840784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.013365 (E_RNA) where: Base-Base interactions energy: -370.621 where: short stacking energy: -169.630 Base-Backbone interact. energy: -1.727 local terms energy: -183.665753 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -407.195157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.195157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.492998 (E_RNA) where: Base-Base interactions energy: -253.728 where: short stacking energy: -122.889 Base-Backbone interact. energy: -1.092 local terms energy: -152.673130 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -28.012 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: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -378.847704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.847704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.951202 (E_RNA) where: Base-Base interactions energy: -241.274 where: short stacking energy: -121.204 Base-Backbone interact. energy: -0.328 local terms energy: -137.349402 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -21.025 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: 325 Temperature: 1.300000 Total energy: -361.424473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.424473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.634705 (E_RNA) where: Base-Base interactions energy: -224.619 where: short stacking energy: -124.510 Base-Backbone interact. energy: -0.929 local terms energy: -136.087052 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -340.797612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.797612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.061887 (E_RNA) where: Base-Base interactions energy: -197.446 where: short stacking energy: -97.848 Base-Backbone interact. energy: -0.766 local terms energy: -142.850623 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -22.636 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: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -688.090851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.090851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.196947 (E_RNA) where: Base-Base interactions energy: -464.056 where: short stacking energy: -230.759 Base-Backbone interact. energy: 0.551 local terms energy: -224.692233 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -39.139 flat angles C4'-P-C4' energy: -46.033 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -66.180 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -682.347981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.347981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.460193 (E_RNA) where: Base-Base interactions energy: -467.695 where: short stacking energy: -230.183 Base-Backbone interact. energy: -0.119 local terms energy: -214.645659 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -65.775 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -629.031639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.031639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.135815 (E_RNA) where: Base-Base interactions energy: -423.692 where: short stacking energy: -205.445 Base-Backbone interact. energy: 1.451 local terms energy: -206.894677 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -57.554 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: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -568.904818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.904818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.081347 (E_RNA) where: Base-Base interactions energy: -384.625 where: short stacking energy: -175.479 Base-Backbone interact. energy: 1.273 local terms energy: -185.729298 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -41.850 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: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -526.883950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.883950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.344993 (E_RNA) where: Base-Base interactions energy: -350.469 where: short stacking energy: -167.594 Base-Backbone interact. energy: 0.803 local terms energy: -177.679065 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -548.582272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.582272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.650768 (E_RNA) where: Base-Base interactions energy: -375.002 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.650 local terms energy: -172.998789 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -35.725 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -39.615 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: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -394.754352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.754352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.128095 (E_RNA) where: Base-Base interactions energy: -232.051 where: short stacking energy: -118.753 Base-Backbone interact. energy: -0.812 local terms energy: -162.265216 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -24.172 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: 326 Temperature: 1.250000 Total energy: -407.379930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.379930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.489567 (E_RNA) where: Base-Base interactions energy: -256.566 where: short stacking energy: -126.584 Base-Backbone interact. energy: -0.045 local terms energy: -150.878795 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -25.016 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: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -363.983976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.983976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.313812 (E_RNA) where: Base-Base interactions energy: -216.061 where: short stacking energy: -121.872 Base-Backbone interact. energy: 1.626 local terms energy: -149.878731 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -357.979389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.979389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.175612 (E_RNA) where: Base-Base interactions energy: -216.381 where: short stacking energy: -116.919 Base-Backbone interact. energy: -0.450 local terms energy: -141.344374 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -14.085 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: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -701.926633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.926633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.984462 (E_RNA) where: Base-Base interactions energy: -467.775 where: short stacking energy: -232.720 Base-Backbone interact. energy: -0.174 local terms energy: -234.035851 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -67.393 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -663.387785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.387785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.505137 (E_RNA) where: Base-Base interactions energy: -442.247 where: short stacking energy: -213.394 Base-Backbone interact. energy: -0.311 local terms energy: -220.947537 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -60.100 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: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -635.512170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.512170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.920515 (E_RNA) where: Base-Base interactions energy: -436.588 where: short stacking energy: -200.371 Base-Backbone interact. energy: -0.191 local terms energy: -199.141246 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -53.687 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -602.119085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.119085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.361226 (E_RNA) where: Base-Base interactions energy: -397.279 where: short stacking energy: -174.633 Base-Backbone interact. energy: -0.199 local terms energy: -204.883056 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -52.587 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: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -526.518440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.518440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.008400 (E_RNA) where: Base-Base interactions energy: -342.520 where: short stacking energy: -162.530 Base-Backbone interact. energy: 1.140 local terms energy: -185.627940 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -42.059 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: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -566.851309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.851309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.898497 (E_RNA) where: Base-Base interactions energy: -376.856 where: short stacking energy: -168.891 Base-Backbone interact. energy: -1.017 local terms energy: -189.025482 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -396.933311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.933311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.194800 (E_RNA) where: Base-Base interactions energy: -232.872 where: short stacking energy: -127.837 Base-Backbone interact. energy: 3.598 local terms energy: -167.920834 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -33.575 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: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -407.448794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.448794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.673180 (E_RNA) where: Base-Base interactions energy: -264.903 where: short stacking energy: -110.667 Base-Backbone interact. energy: 0.100 local terms energy: -142.870917 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -342.038591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.038591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.407202 (E_RNA) where: Base-Base interactions energy: -196.390 where: short stacking energy: -94.102 Base-Backbone interact. energy: 0.213 local terms energy: -146.230104 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -349.866714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.866714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.286328 (E_RNA) where: Base-Base interactions energy: -209.085 where: short stacking energy: -103.264 Base-Backbone interact. energy: 1.812 local terms energy: -143.013163 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -21.820 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -697.855420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.855420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.900882 (E_RNA) where: Base-Base interactions energy: -469.818 where: short stacking energy: -225.888 Base-Backbone interact. energy: -0.257 local terms energy: -227.826064 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -69.544 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: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -673.293283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.293283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.441893 (E_RNA) where: Base-Base interactions energy: -455.765 where: short stacking energy: -214.830 Base-Backbone interact. energy: -1.081 local terms energy: -216.596194 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -62.485 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: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -624.299176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.299176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.385413 (E_RNA) where: Base-Base interactions energy: -437.603 where: short stacking energy: -201.088 Base-Backbone interact. energy: -0.287 local terms energy: -186.496097 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -55.016 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -577.607813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.607813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.766671 (E_RNA) where: Base-Base interactions energy: -397.406 where: short stacking energy: -167.022 Base-Backbone interact. energy: 2.844 local terms energy: -183.204310 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -40.126 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -46.499 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: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -530.633378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.633378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.696234 (E_RNA) where: Base-Base interactions energy: -333.906 where: short stacking energy: -159.465 Base-Backbone interact. energy: 0.561 local terms energy: -197.351719 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -43.494 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: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -565.449356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.449356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.666857 (E_RNA) where: Base-Base interactions energy: -374.486 where: short stacking energy: -189.344 Base-Backbone interact. energy: -0.604 local terms energy: -190.577237 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -54.301 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: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -439.760118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.760118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.831851 (E_RNA) where: Base-Base interactions energy: -274.549 where: short stacking energy: -132.285 Base-Backbone interact. energy: -1.338 local terms energy: -163.944988 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -30.411 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: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -375.396337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.396337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.438045 (E_RNA) where: Base-Base interactions energy: -238.272 where: short stacking energy: -128.240 Base-Backbone interact. energy: 0.367 local terms energy: -137.533543 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -30.722 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: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -363.433074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.433074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.082335 (E_RNA) where: Base-Base interactions energy: -227.751 where: short stacking energy: -117.925 Base-Backbone interact. energy: 0.187 local terms energy: -136.517477 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -339.434951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.434951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.380440 (E_RNA) where: Base-Base interactions energy: -203.289 where: short stacking energy: -111.815 Base-Backbone interact. energy: -0.049 local terms energy: -137.042401 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -686.631712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.631712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.680929 (E_RNA) where: Base-Base interactions energy: -460.658 where: short stacking energy: -221.105 Base-Backbone interact. energy: -0.739 local terms energy: -225.283849 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -46.747 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -68.140 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: 329 Temperature: 0.950000 Total energy: -676.205398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.205398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.410902 (E_RNA) where: Base-Base interactions energy: -462.986 where: short stacking energy: -221.014 Base-Backbone interact. energy: -0.276 local terms energy: -213.149396 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -62.683 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -607.156607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.156607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.311382 (E_RNA) where: Base-Base interactions energy: -397.488 where: short stacking energy: -190.595 Base-Backbone interact. energy: -0.580 local terms energy: -209.243735 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -53.025 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: 329 Temperature: 1.050000 Total energy: -557.261228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.261228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.509095 (E_RNA) where: Base-Base interactions energy: -358.505 where: short stacking energy: -180.813 Base-Backbone interact. energy: -1.266 local terms energy: -197.738012 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -571.754471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.754471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.893696 (E_RNA) where: Base-Base interactions energy: -384.723 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.671 local terms energy: -186.499875 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -45.209 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: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -550.675704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.675704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.947335 (E_RNA) where: Base-Base interactions energy: -354.526 where: short stacking energy: -177.016 Base-Backbone interact. energy: -0.453 local terms energy: -195.968432 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -435.510991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.510991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.697692 (E_RNA) where: Base-Base interactions energy: -268.891 where: short stacking energy: -134.589 Base-Backbone interact. energy: -0.779 local terms energy: -166.027838 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -375.906510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.906510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.225496 (E_RNA) where: Base-Base interactions energy: -241.969 where: short stacking energy: -138.406 Base-Backbone interact. energy: 0.104 local terms energy: -134.360872 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -354.758011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.758011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.885140 (E_RNA) where: Base-Base interactions energy: -205.443 where: short stacking energy: -109.034 Base-Backbone interact. energy: -0.292 local terms energy: -149.150493 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -29.996 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: 329 Temperature: 1.350000 Total energy: -359.762153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.762153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.087900 (E_RNA) where: Base-Base interactions energy: -210.751 where: short stacking energy: -104.303 Base-Backbone interact. energy: -0.385 local terms energy: -148.952426 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -20.220 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -703.043352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.043352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.355418 (E_RNA) where: Base-Base interactions energy: -476.926 where: short stacking energy: -221.304 Base-Backbone interact. energy: -0.359 local terms energy: -226.069835 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -47.504 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -67.028 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -665.010951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.010951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.203644 (E_RNA) where: Base-Base interactions energy: -435.376 where: short stacking energy: -210.043 Base-Backbone interact. energy: -0.363 local terms energy: -229.464601 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -64.231 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: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -601.404676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.404676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.569059 (E_RNA) where: Base-Base interactions energy: -408.839 where: short stacking energy: -185.103 Base-Backbone interact. energy: -1.104 local terms energy: -191.626136 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -42.642 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: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -555.602240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.602240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.739754 (E_RNA) where: Base-Base interactions energy: -357.195 where: short stacking energy: -174.954 Base-Backbone interact. energy: -0.876 local terms energy: -197.668715 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -37.175 flat angles C4'-P-C4' energy: -39.110 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -51.097 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: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -596.281488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.482978 (E_RNA) where: Base-Base interactions energy: -401.237 where: short stacking energy: -183.486 Base-Backbone interact. energy: -1.151 local terms energy: -194.094814 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -548.015756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.015756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.054678 (E_RNA) where: Base-Base interactions energy: -356.420 where: short stacking energy: -160.100 Base-Backbone interact. energy: -2.288 local terms energy: -189.346432 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -46.106 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: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -432.517725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.517725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.517725 (E_RNA) where: Base-Base interactions energy: -276.170 where: short stacking energy: -121.461 Base-Backbone interact. energy: -0.609 local terms energy: -155.738819 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -23.311 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: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -363.299847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.299847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.374144 (E_RNA) where: Base-Base interactions energy: -219.008 where: short stacking energy: -113.203 Base-Backbone interact. energy: -0.916 local terms energy: -143.450021 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -367.311789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.311789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.372140 (E_RNA) where: Base-Base interactions energy: -223.414 where: short stacking energy: -116.056 Base-Backbone interact. energy: -0.566 local terms energy: -143.392072 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -26.151 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -329.496548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.496548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.549837 (E_RNA) where: Base-Base interactions energy: -200.278 where: short stacking energy: -105.251 Base-Backbone interact. energy: -0.204 local terms energy: -129.068654 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -22.321 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: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -680.562581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.562581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.919668 (E_RNA) where: Base-Base interactions energy: -459.327 where: short stacking energy: -216.640 Base-Backbone interact. energy: -0.108 local terms energy: -221.484221 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -36.602 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -64.452 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -674.991209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.991209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.991209 (E_RNA) where: Base-Base interactions energy: -455.566 where: short stacking energy: -224.565 Base-Backbone interact. energy: -0.599 local terms energy: -218.825794 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -63.939 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -599.677384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.677384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.797421 (E_RNA) where: Base-Base interactions energy: -401.071 where: short stacking energy: -193.292 Base-Backbone interact. energy: -0.445 local terms energy: -198.281496 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -50.136 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: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -573.668428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.668428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.699205 (E_RNA) where: Base-Base interactions energy: -382.545 where: short stacking energy: -186.567 Base-Backbone interact. energy: -0.452 local terms energy: -190.701512 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -577.047150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.047150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.207348 (E_RNA) where: Base-Base interactions energy: -388.385 where: short stacking energy: -168.441 Base-Backbone interact. energy: -1.074 local terms energy: -187.748161 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -569.305837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.305837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.381430 (E_RNA) where: Base-Base interactions energy: -380.384 where: short stacking energy: -170.912 Base-Backbone interact. energy: -1.896 local terms energy: -187.101625 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -45.235 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: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -489.015088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.015088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.015088 (E_RNA) where: Base-Base interactions energy: -318.957 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.584 local terms energy: -169.474263 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -39.797 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: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -403.902411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.902411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.490156 (E_RNA) where: Base-Base interactions energy: -241.124 where: short stacking energy: -133.917 Base-Backbone interact. energy: -0.489 local terms energy: -162.877320 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -28.134 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: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -357.159833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.159833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.346948 (E_RNA) where: Base-Base interactions energy: -218.414 where: short stacking energy: -110.175 Base-Backbone interact. energy: 3.250 local terms energy: -142.182537 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -332.307125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.307125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.644621 (E_RNA) where: Base-Base interactions energy: -194.544 where: short stacking energy: -105.498 Base-Backbone interact. energy: 1.711 local terms energy: -139.811861 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -687.762331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.762331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.873403 (E_RNA) where: Base-Base interactions energy: -465.419 where: short stacking energy: -226.798 Base-Backbone interact. energy: -0.188 local terms energy: -222.267121 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -65.719 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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -683.355416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.355416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.657429 (E_RNA) where: Base-Base interactions energy: -464.911 where: short stacking energy: -231.779 Base-Backbone interact. energy: 0.436 local terms energy: -219.182519 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -68.186 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -618.587151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.587151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.745289 (E_RNA) where: Base-Base interactions energy: -418.381 where: short stacking energy: -190.147 Base-Backbone interact. energy: 1.871 local terms energy: -202.235609 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -45.724 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: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -565.953930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.953930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.015832 (E_RNA) where: Base-Base interactions energy: -355.508 where: short stacking energy: -186.288 Base-Backbone interact. energy: 1.575 local terms energy: -212.083230 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -52.389 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: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -573.336497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.336497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.599153 (E_RNA) where: Base-Base interactions energy: -392.631 where: short stacking energy: -175.234 Base-Backbone interact. energy: -0.858 local terms energy: -180.110727 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -535.804916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.804916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.858935 (E_RNA) where: Base-Base interactions energy: -366.997 where: short stacking energy: -173.521 Base-Backbone interact. energy: 0.570 local terms energy: -169.432457 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -35.701 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -481.153689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.153689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.266234 (E_RNA) where: Base-Base interactions energy: -313.255 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.490 local terms energy: -167.521079 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -36.715 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: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -402.022987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.022987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.444804 (E_RNA) where: Base-Base interactions energy: -239.511 where: short stacking energy: -127.161 Base-Backbone interact. energy: 0.055 local terms energy: -162.988236 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -32.486 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: 332 Temperature: 1.300000 Total energy: -370.336155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.336155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.367987 (E_RNA) where: Base-Base interactions energy: -217.315 where: short stacking energy: -107.435 Base-Backbone interact. energy: 0.701 local terms energy: -153.753718 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -21.776 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: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -331.678230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.678230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.768874 (E_RNA) where: Base-Base interactions energy: -201.845 where: short stacking energy: -106.566 Base-Backbone interact. energy: 1.688 local terms energy: -131.611849 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -9.365 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: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -689.730197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.730197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.789722 (E_RNA) where: Base-Base interactions energy: -469.527 where: short stacking energy: -232.420 Base-Backbone interact. energy: -0.331 local terms energy: -219.932201 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -63.177 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -678.129122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.129122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.186484 (E_RNA) where: Base-Base interactions energy: -459.518 where: short stacking energy: -230.743 Base-Backbone interact. energy: -1.054 local terms energy: -217.614665 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -66.737 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -619.992934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.992934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.140106 (E_RNA) where: Base-Base interactions energy: -410.302 where: short stacking energy: -189.756 Base-Backbone interact. energy: -1.126 local terms energy: -208.712188 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -573.800771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.800771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.050185 (E_RNA) where: Base-Base interactions energy: -390.812 where: short stacking energy: -177.380 Base-Backbone interact. energy: -0.700 local terms energy: -182.538013 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -41.952 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: 333 Temperature: 1.100000 Total energy: -560.876430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.876430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.908389 (E_RNA) where: Base-Base interactions energy: -366.565 where: short stacking energy: -186.135 Base-Backbone interact. energy: -0.603 local terms energy: -193.740781 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -536.595071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.595071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.699548 (E_RNA) where: Base-Base interactions energy: -359.928 where: short stacking energy: -173.854 Base-Backbone interact. energy: -0.243 local terms energy: -176.528733 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -43.909 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -477.530185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.530185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.163924 (E_RNA) where: Base-Base interactions energy: -307.884 where: short stacking energy: -142.188 Base-Backbone interact. energy: -0.488 local terms energy: -169.792214 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -37.851 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -394.530486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.530486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.688236 (E_RNA) where: Base-Base interactions energy: -226.571 where: short stacking energy: -132.476 Base-Backbone interact. energy: -0.121 local terms energy: -167.995755 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -39.400 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -35.691 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: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -377.094692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.094692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.548597 (E_RNA) where: Base-Base interactions energy: -227.320 where: short stacking energy: -109.037 Base-Backbone interact. energy: -1.310 local terms energy: -148.919350 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -340.903639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.903639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.266952 (E_RNA) where: Base-Base interactions energy: -205.285 where: short stacking energy: -110.123 Base-Backbone interact. energy: -0.809 local terms energy: -135.173013 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -15.897 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: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -692.035298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.035298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.069352 (E_RNA) where: Base-Base interactions energy: -467.720 where: short stacking energy: -224.469 Base-Backbone interact. energy: -0.166 local terms energy: -224.183272 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -65.276 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -672.061927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.061927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.294945 (E_RNA) where: Base-Base interactions energy: -452.200 where: short stacking energy: -219.530 Base-Backbone interact. energy: 0.959 local terms energy: -221.053442 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -62.166 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -611.259168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.259168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.424114 (E_RNA) where: Base-Base interactions energy: -419.051 where: short stacking energy: -199.119 Base-Backbone interact. energy: -0.541 local terms energy: -191.832948 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -49.794 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: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -606.574570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.574570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.690513 (E_RNA) where: Base-Base interactions energy: -402.097 where: short stacking energy: -189.580 Base-Backbone interact. energy: -0.154 local terms energy: -204.439564 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -53.971 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: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -538.183360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.183360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.369298 (E_RNA) where: Base-Base interactions energy: -356.540 where: short stacking energy: -185.122 Base-Backbone interact. energy: -0.778 local terms energy: -181.050790 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -45.124 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: 334 Temperature: 1.150000 Total energy: -532.412753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.412753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.454021 (E_RNA) where: Base-Base interactions energy: -352.753 where: short stacking energy: -168.844 Base-Backbone interact. energy: 1.422 local terms energy: -181.123090 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -49.023 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: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -445.470337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.470337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.915165 (E_RNA) where: Base-Base interactions energy: -284.302 where: short stacking energy: -130.456 Base-Backbone interact. energy: 0.983 local terms energy: -162.595748 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -383.123549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.123549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.151594 (E_RNA) where: Base-Base interactions energy: -221.636 where: short stacking energy: -122.365 Base-Backbone interact. energy: 1.069 local terms energy: -162.584310 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -35.761 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: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -354.659779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.659779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.243171 (E_RNA) where: Base-Base interactions energy: -182.651 where: short stacking energy: -102.480 Base-Backbone interact. energy: -0.027 local terms energy: -172.565837 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -33.742 tors. eta vs tors. theta energy: -27.062 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: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -362.788060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.788060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.986487 (E_RNA) where: Base-Base interactions energy: -219.849 where: short stacking energy: -107.139 Base-Backbone interact. energy: -0.408 local terms energy: -142.728642 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -21.764 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: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -692.144051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.144051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.183880 (E_RNA) where: Base-Base interactions energy: -460.683 where: short stacking energy: -221.370 Base-Backbone interact. energy: -0.228 local terms energy: -231.273008 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -64.269 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -675.497596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.497596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.782941 (E_RNA) where: Base-Base interactions energy: -458.186 where: short stacking energy: -215.932 Base-Backbone interact. energy: -0.269 local terms energy: -217.327976 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -49.557 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -65.304 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: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -615.423192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.423192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.428940 (E_RNA) where: Base-Base interactions energy: -425.128 where: short stacking energy: -190.851 Base-Backbone interact. energy: -1.371 local terms energy: -188.930041 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -48.783 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: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -618.345091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.345091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.359732 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -202.096 Base-Backbone interact. energy: -0.891 local terms energy: -205.823736 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -55.851 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -487.690811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.690811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.834729 (E_RNA) where: Base-Base interactions energy: -309.329 where: short stacking energy: -139.928 Base-Backbone interact. energy: -0.421 local terms energy: -178.084357 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -555.826109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.826109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.951723 (E_RNA) where: Base-Base interactions energy: -365.905 where: short stacking energy: -173.512 Base-Backbone interact. energy: -0.303 local terms energy: -189.743691 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -44.137 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -455.275535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.275535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.489132 (E_RNA) where: Base-Base interactions energy: -294.506 where: short stacking energy: -133.551 Base-Backbone interact. energy: -0.115 local terms energy: -160.868768 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -40.872 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -34.024 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: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -349.510040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.510040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.805169 (E_RNA) where: Base-Base interactions energy: -207.733 where: short stacking energy: -106.889 Base-Backbone interact. energy: 0.042 local terms energy: -142.113858 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -13.698 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: 335 Temperature: 1.300000 Total energy: -341.507447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.507447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.854312 (E_RNA) where: Base-Base interactions energy: -196.726 where: short stacking energy: -94.123 Base-Backbone interact. energy: 0.601 local terms energy: -145.729384 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -19.915 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -359.238178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.238178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.474000 (E_RNA) where: Base-Base interactions energy: -213.213 where: short stacking energy: -115.083 Base-Backbone interact. energy: 0.542 local terms energy: -146.803110 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -24.241 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: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -690.980710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.980710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.024304 (E_RNA) where: Base-Base interactions energy: -462.446 where: short stacking energy: -226.635 Base-Backbone interact. energy: -0.326 local terms energy: -228.252300 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -44.057 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -65.745 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: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -676.661230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.661230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.181513 (E_RNA) where: Base-Base interactions energy: -460.881 where: short stacking energy: -221.803 Base-Backbone interact. energy: -1.151 local terms energy: -215.149714 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -66.050 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: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -608.083021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.083021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.221488 (E_RNA) where: Base-Base interactions energy: -411.164 where: short stacking energy: -194.175 Base-Backbone interact. energy: -0.072 local terms energy: -196.985079 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -47.628 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: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -582.905914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.905914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912969 (E_RNA) where: Base-Base interactions energy: -398.054 where: short stacking energy: -191.148 Base-Backbone interact. energy: 0.237 local terms energy: -185.096054 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -53.585 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -477.365672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.365672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.405939 (E_RNA) where: Base-Base interactions energy: -308.875 where: short stacking energy: -153.964 Base-Backbone interact. energy: -0.573 local terms energy: -167.958801 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -30.987 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -536.445514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.445514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.526413 (E_RNA) where: Base-Base interactions energy: -358.533 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.530 local terms energy: -177.463613 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -460.718979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.718979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.775915 (E_RNA) where: Base-Base interactions energy: -304.933 where: short stacking energy: -149.579 Base-Backbone interact. energy: -1.054 local terms energy: -154.788685 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -373.336571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.336571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.364842 (E_RNA) where: Base-Base interactions energy: -230.606 where: short stacking energy: -127.742 Base-Backbone interact. energy: 0.275 local terms energy: -143.033628 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -24.263 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: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -351.480346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.480346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.544059 (E_RNA) where: Base-Base interactions energy: -215.823 where: short stacking energy: -116.219 Base-Backbone interact. energy: -0.555 local terms energy: -135.166736 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -17.416 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: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -329.489364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.489364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.550424 (E_RNA) where: Base-Base interactions energy: -199.059 where: short stacking energy: -107.070 Base-Backbone interact. energy: 2.358 local terms energy: -132.849395 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -24.895 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: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -687.914697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.914697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.139460 (E_RNA) where: Base-Base interactions energy: -462.857 where: short stacking energy: -229.828 Base-Backbone interact. energy: -0.161 local terms energy: -225.121642 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -39.535 tors. eta vs tors. theta energy: -66.763 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -621.320611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.320611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.320611 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -202.404 Base-Backbone interact. energy: 0.018 local terms energy: -203.785520 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -36.532 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -54.234 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -650.560933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.560933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.672563 (E_RNA) where: Base-Base interactions energy: -436.794 where: short stacking energy: -199.630 Base-Backbone interact. energy: 0.656 local terms energy: -214.534865 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -62.399 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: 337 Temperature: 1.050000 Total energy: -592.626695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.626695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.790831 (E_RNA) where: Base-Base interactions energy: -384.124 where: short stacking energy: -183.657 Base-Backbone interact. energy: -0.445 local terms energy: -208.221572 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -49.731 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: 337 Temperature: 1.100000 Total energy: -529.868679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.868679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.929971 (E_RNA) where: Base-Base interactions energy: -339.072 where: short stacking energy: -172.695 Base-Backbone interact. energy: -0.812 local terms energy: -190.046103 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -50.930 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: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -547.587179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.587179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.798858 (E_RNA) where: Base-Base interactions energy: -367.507 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.653 local terms energy: -179.639579 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -39.494 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: 337 Temperature: 1.200000 Total energy: -497.800011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.800011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.194924 (E_RNA) where: Base-Base interactions energy: -307.470 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.361 local terms energy: -190.363968 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -48.793 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: 337 Temperature: 1.250000 Total energy: -387.300731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.300731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.445871 (E_RNA) where: Base-Base interactions energy: -224.812 where: short stacking energy: -124.833 Base-Backbone interact. energy: -0.726 local terms energy: -161.908132 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -28.978 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: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -346.247646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.247646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.771502 (E_RNA) where: Base-Base interactions energy: -199.250 where: short stacking energy: -110.360 Base-Backbone interact. energy: -0.521 local terms energy: -147.000362 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -335.402698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.402698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.725449 (E_RNA) where: Base-Base interactions energy: -197.970 where: short stacking energy: -96.340 Base-Backbone interact. energy: -0.470 local terms energy: -137.285564 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -22.276 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: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -671.630536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.630536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.822329 (E_RNA) where: Base-Base interactions energy: -452.451 where: short stacking energy: -217.182 Base-Backbone interact. energy: -0.476 local terms energy: -218.895607 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -63.608 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: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -621.772724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.772724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.998004 (E_RNA) where: Base-Base interactions energy: -425.730 where: short stacking energy: -198.453 Base-Backbone interact. energy: 0.034 local terms energy: -196.301754 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -54.776 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: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -645.385475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.385475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.432301 (E_RNA) where: Base-Base interactions energy: -433.323 where: short stacking energy: -206.838 Base-Backbone interact. energy: 0.841 local terms energy: -212.950493 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -60.194 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: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -607.683075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.683075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.715567 (E_RNA) where: Base-Base interactions energy: -418.510 where: short stacking energy: -195.403 Base-Backbone interact. energy: -0.322 local terms energy: -188.883618 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -53.399 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: 338 Temperature: 1.100000 Total energy: -549.427404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.427404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.858283 (E_RNA) where: Base-Base interactions energy: -369.809 where: short stacking energy: -173.825 Base-Backbone interact. energy: -0.279 local terms energy: -179.769847 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -45.253 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: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -476.944978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.944978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.993062 (E_RNA) where: Base-Base interactions energy: -296.955 where: short stacking energy: -148.974 Base-Backbone interact. energy: -0.232 local terms energy: -179.805864 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -36.362 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: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -426.732692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.732692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.750690 (E_RNA) where: Base-Base interactions energy: -278.433 where: short stacking energy: -137.451 Base-Backbone interact. energy: -0.405 local terms energy: -147.912556 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -29.821 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: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -365.686474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.686474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.792303 (E_RNA) where: Base-Base interactions energy: -206.678 where: short stacking energy: -106.183 Base-Backbone interact. energy: 0.255 local terms energy: -159.369493 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -38.411 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -17.875 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: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -352.532047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.532047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.566411 (E_RNA) where: Base-Base interactions energy: -199.983 where: short stacking energy: -105.796 Base-Backbone interact. energy: 0.011 local terms energy: -152.595192 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -21.383 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -357.550452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.550452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.833129 (E_RNA) where: Base-Base interactions energy: -224.916 where: short stacking energy: -115.608 Base-Backbone interact. energy: -0.975 local terms energy: -131.942397 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -20.607 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -691.472788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.472788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.496447 (E_RNA) where: Base-Base interactions energy: -473.707 where: short stacking energy: -226.358 Base-Backbone interact. energy: -0.564 local terms energy: -217.225568 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -65.782 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -663.535333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.535333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.848490 (E_RNA) where: Base-Base interactions energy: -441.686 where: short stacking energy: -217.310 Base-Backbone interact. energy: -0.590 local terms energy: -221.572221 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -58.944 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: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -596.908694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.908694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.189370 (E_RNA) where: Base-Base interactions energy: -400.779 where: short stacking energy: -187.999 Base-Backbone interact. energy: -1.448 local terms energy: -194.962197 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -35.095 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -601.299191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.299191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.592735 (E_RNA) where: Base-Base interactions energy: -402.334 where: short stacking energy: -183.149 Base-Backbone interact. energy: -1.045 local terms energy: -198.213766 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -38.471 flat angles C4'-P-C4' energy: -38.613 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -54.447 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: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -575.027764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.027764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.209382 (E_RNA) where: Base-Base interactions energy: -392.842 where: short stacking energy: -200.975 Base-Backbone interact. energy: -0.359 local terms energy: -182.008684 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -480.944985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.944985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.997703 (E_RNA) where: Base-Base interactions energy: -312.935 where: short stacking energy: -146.304 Base-Backbone interact. energy: -0.232 local terms energy: -167.830752 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -442.309893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.309893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.435289 (E_RNA) where: Base-Base interactions energy: -279.132 where: short stacking energy: -137.017 Base-Backbone interact. energy: -0.653 local terms energy: -162.649905 where: bonds (distance) C4'-P energy: -35.810 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -399.957578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.957578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.621841 (E_RNA) where: Base-Base interactions energy: -240.187 where: short stacking energy: -114.438 Base-Backbone interact. energy: 2.203 local terms energy: -162.637998 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -29.069 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: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -340.805008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.805008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.948114 (E_RNA) where: Base-Base interactions energy: -190.797 where: short stacking energy: -90.912 Base-Backbone interact. energy: -0.783 local terms energy: -149.367754 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -33.390 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -17.484 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -330.715482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.715482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.856525 (E_RNA) where: Base-Base interactions energy: -194.033 where: short stacking energy: -112.343 Base-Backbone interact. energy: 0.187 local terms energy: -137.010206 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -18.365 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: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -693.724164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.724164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.760759 (E_RNA) where: Base-Base interactions energy: -463.476 where: short stacking energy: -223.714 Base-Backbone interact. energy: -0.150 local terms energy: -230.134405 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -65.566 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: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -662.561249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.561249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.616036 (E_RNA) where: Base-Base interactions energy: -454.109 where: short stacking energy: -218.521 Base-Backbone interact. energy: -0.248 local terms energy: -208.258915 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -59.604 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -602.299605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.299605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372771 (E_RNA) where: Base-Base interactions energy: -414.110 where: short stacking energy: -181.640 Base-Backbone interact. energy: -1.426 local terms energy: -186.836379 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -577.514781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.576295 (E_RNA) where: Base-Base interactions energy: -383.904 where: short stacking energy: -171.062 Base-Backbone interact. energy: -1.410 local terms energy: -192.262692 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -41.367 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -43.604 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: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -543.995471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.995471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.870284 (E_RNA) where: Base-Base interactions energy: -381.768 where: short stacking energy: -177.585 Base-Backbone interact. energy: -0.056 local terms energy: -164.045904 where: bonds (distance) C4'-P energy: -33.458 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -505.541293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.541293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.720478 (E_RNA) where: Base-Base interactions energy: -334.995 where: short stacking energy: -151.505 Base-Backbone interact. energy: 0.012 local terms energy: -170.737939 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -38.009 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: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -464.166836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.166836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.245958 (E_RNA) where: Base-Base interactions energy: -297.719 where: short stacking energy: -138.872 Base-Backbone interact. energy: -0.648 local terms energy: -165.878792 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -380.170738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.170738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.954842 (E_RNA) where: Base-Base interactions energy: -233.805 where: short stacking energy: -138.193 Base-Backbone interact. energy: 0.483 local terms energy: -147.632978 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -346.019457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.019457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.291633 (E_RNA) where: Base-Base interactions energy: -220.015 where: short stacking energy: -103.134 Base-Backbone interact. energy: 1.366 local terms energy: -127.641997 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -12.489 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: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -319.815942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.815942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.998510 (E_RNA) where: Base-Base interactions energy: -199.487 where: short stacking energy: -96.357 Base-Backbone interact. energy: -0.717 local terms energy: -119.793660 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -12.111 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: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -700.032636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.032636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.084221 (E_RNA) where: Base-Base interactions energy: -468.733 where: short stacking energy: -236.962 Base-Backbone interact. energy: -1.065 local terms energy: -230.286845 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -66.695 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -672.159672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.159672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.196060 (E_RNA) where: Base-Base interactions energy: -464.292 where: short stacking energy: -219.335 Base-Backbone interact. energy: 2.053 local terms energy: -209.957983 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -65.053 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -603.985714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.985714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.044030 (E_RNA) where: Base-Base interactions energy: -409.461 where: short stacking energy: -173.409 Base-Backbone interact. energy: -0.478 local terms energy: -194.104863 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -46.138 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: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -583.075051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.075051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.443758 (E_RNA) where: Base-Base interactions energy: -396.450 where: short stacking energy: -186.776 Base-Backbone interact. energy: -0.769 local terms energy: -186.225477 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -559.038020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.038020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.331300 (E_RNA) where: Base-Base interactions energy: -377.964 where: short stacking energy: -174.568 Base-Backbone interact. energy: -0.648 local terms energy: -180.719955 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -523.327501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.327501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.413320 (E_RNA) where: Base-Base interactions energy: -346.142 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.818 local terms energy: -176.454064 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -462.402267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.402267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.446184 (E_RNA) where: Base-Base interactions energy: -284.827 where: short stacking energy: -142.380 Base-Backbone interact. energy: -0.350 local terms energy: -177.268506 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -393.060294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.060294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.598061 (E_RNA) where: Base-Base interactions energy: -250.005 where: short stacking energy: -139.580 Base-Backbone interact. energy: 1.592 local terms energy: -145.185502 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -345.185792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.185792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.368323 (E_RNA) where: Base-Base interactions energy: -209.865 where: short stacking energy: -102.947 Base-Backbone interact. energy: -0.149 local terms energy: -135.354577 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -344.490994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.490994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.518669 (E_RNA) where: Base-Base interactions energy: -207.547 where: short stacking energy: -100.523 Base-Backbone interact. energy: 0.744 local terms energy: -137.715994 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -17.225 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: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -686.581743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.581743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.693303 (E_RNA) where: Base-Base interactions energy: -461.784 where: short stacking energy: -230.771 Base-Backbone interact. energy: -0.208 local terms energy: -224.701358 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -69.520 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -649.099232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.099232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.137036 (E_RNA) where: Base-Base interactions energy: -430.653 where: short stacking energy: -220.948 Base-Backbone interact. energy: -0.520 local terms energy: -217.964283 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -66.382 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -601.933457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.933457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.044057 (E_RNA) where: Base-Base interactions energy: -415.228 where: short stacking energy: -190.287 Base-Backbone interact. energy: -1.047 local terms energy: -185.768886 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -51.716 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: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -576.589965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.589965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.703362 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -174.595 Base-Backbone interact. energy: -0.645 local terms energy: -179.932197 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -47.521 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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -579.489331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.489331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.882812 (E_RNA) where: Base-Base interactions energy: -380.875 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.128 local terms energy: -198.879789 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -554.956420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.956420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.046922 (E_RNA) where: Base-Base interactions energy: -384.243 where: short stacking energy: -162.906 Base-Backbone interact. energy: -1.775 local terms energy: -169.029265 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -39.803 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: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -441.531452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.531452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.776034 (E_RNA) where: Base-Base interactions energy: -281.440 where: short stacking energy: -138.114 Base-Backbone interact. energy: 1.025 local terms energy: -161.361058 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -382.856411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.856411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.972670 (E_RNA) where: Base-Base interactions energy: -240.349 where: short stacking energy: -112.702 Base-Backbone interact. energy: -1.708 local terms energy: -140.915498 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -361.098246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.098246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.401045 (E_RNA) where: Base-Base interactions energy: -206.557 where: short stacking energy: -112.329 Base-Backbone interact. energy: -0.171 local terms energy: -154.672287 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -24.520 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: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -340.322819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.322819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.510712 (E_RNA) where: Base-Base interactions energy: -203.965 where: short stacking energy: -109.902 Base-Backbone interact. energy: -0.908 local terms energy: -135.637642 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -37.069 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -21.759 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: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -703.437665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.437665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.489157 (E_RNA) where: Base-Base interactions energy: -466.232 where: short stacking energy: -224.554 Base-Backbone interact. energy: -0.183 local terms energy: -237.074496 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -70.089 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: 343 Temperature: 0.950000 Total energy: -648.286418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.286418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.329726 (E_RNA) where: Base-Base interactions energy: -437.938 where: short stacking energy: -223.080 Base-Backbone interact. energy: 0.146 local terms energy: -210.537554 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -60.708 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: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -597.878579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.878579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.965359 (E_RNA) where: Base-Base interactions energy: -397.719 where: short stacking energy: -182.177 Base-Backbone interact. energy: -0.389 local terms energy: -199.856836 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -607.602870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.602870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.916518 (E_RNA) where: Base-Base interactions energy: -415.203 where: short stacking energy: -196.976 Base-Backbone interact. energy: -0.540 local terms energy: -192.173057 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -565.409842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.409842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.433510 (E_RNA) where: Base-Base interactions energy: -372.940 where: short stacking energy: -167.815 Base-Backbone interact. energy: -0.954 local terms energy: -191.538834 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -549.611560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.611560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.846576 (E_RNA) where: Base-Base interactions energy: -371.722 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.897 local terms energy: -177.227724 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -42.086 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: 343 Temperature: 1.200000 Total energy: -445.618541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.618541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.837779 (E_RNA) where: Base-Base interactions energy: -290.903 where: short stacking energy: -146.248 Base-Backbone interact. energy: 1.892 local terms energy: -156.826508 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -367.731137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.731137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.116463 (E_RNA) where: Base-Base interactions energy: -217.338 where: short stacking energy: -107.567 Base-Backbone interact. energy: -0.675 local terms energy: -150.103275 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -361.179603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.179603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.265545 (E_RNA) where: Base-Base interactions energy: -216.362 where: short stacking energy: -101.610 Base-Backbone interact. energy: 2.038 local terms energy: -146.942184 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -20.908 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: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -338.686877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.686877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.302735 (E_RNA) where: Base-Base interactions energy: -204.319 where: short stacking energy: -93.445 Base-Backbone interact. energy: -0.966 local terms energy: -134.017873 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -10.773 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -694.244028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.244028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.474905 (E_RNA) where: Base-Base interactions energy: -467.750 where: short stacking energy: -227.816 Base-Backbone interact. energy: -0.205 local terms energy: -226.520585 where: bonds (distance) C4'-P energy: -39.638 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -67.622 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -652.164054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.164054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.210257 (E_RNA) where: Base-Base interactions energy: -422.941 where: short stacking energy: -209.803 Base-Backbone interact. energy: -0.699 local terms energy: -228.570383 where: bonds (distance) C4'-P energy: -45.788 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -61.694 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: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -631.230784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.230784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.508374 (E_RNA) where: Base-Base interactions energy: -422.160 where: short stacking energy: -206.877 Base-Backbone interact. energy: -0.785 local terms energy: -208.563259 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -59.102 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -607.318630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.318630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.647886 (E_RNA) where: Base-Base interactions energy: -396.074 where: short stacking energy: -188.516 Base-Backbone interact. energy: -0.264 local terms energy: -211.310533 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -53.514 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: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -594.779047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.779047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.194312 (E_RNA) where: Base-Base interactions energy: -405.871 where: short stacking energy: -188.445 Base-Backbone interact. energy: -0.275 local terms energy: -189.048911 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -550.596969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.596969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.424860 (E_RNA) where: Base-Base interactions energy: -366.815 where: short stacking energy: -166.569 Base-Backbone interact. energy: -1.623 local terms energy: -182.986143 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -41.470 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: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -371.356463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.356463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.452022 (E_RNA) where: Base-Base interactions energy: -223.633 where: short stacking energy: -124.374 Base-Backbone interact. energy: 0.499 local terms energy: -148.317908 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -23.395 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: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -407.780165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.780165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.950323 (E_RNA) where: Base-Base interactions energy: -262.845 where: short stacking energy: -125.627 Base-Backbone interact. energy: -0.795 local terms energy: -144.309986 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -21.050 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: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -352.488977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.488977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.842978 (E_RNA) where: Base-Base interactions energy: -206.181 where: short stacking energy: -98.179 Base-Backbone interact. energy: -0.138 local terms energy: -146.524391 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -324.803477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.803477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.931206 (E_RNA) where: Base-Base interactions energy: -188.201 where: short stacking energy: -91.501 Base-Backbone interact. energy: -0.414 local terms energy: -136.315837 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -11.163 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: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -701.537417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.537417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.742686 (E_RNA) where: Base-Base interactions energy: -472.143 where: short stacking energy: -232.634 Base-Backbone interact. energy: -0.131 local terms energy: -229.468116 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -42.614 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -68.727 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: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -667.910514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.910514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.910514 (E_RNA) where: Base-Base interactions energy: -443.100 where: short stacking energy: -227.940 Base-Backbone interact. energy: -0.390 local terms energy: -224.420396 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -64.355 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -635.084077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.084077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.301873 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -210.375 Base-Backbone interact. energy: 0.237 local terms energy: -205.426673 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -53.524 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -613.357120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.357120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.406338 (E_RNA) where: Base-Base interactions energy: -421.755 where: short stacking energy: -197.065 Base-Backbone interact. energy: -0.199 local terms energy: -191.453302 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -569.116206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.116206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.315977 (E_RNA) where: Base-Base interactions energy: -389.251 where: short stacking energy: -187.083 Base-Backbone interact. energy: -0.830 local terms energy: -179.234270 where: bonds (distance) C4'-P energy: -38.178 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -583.055566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.055566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.103874 (E_RNA) where: Base-Base interactions energy: -410.345 where: short stacking energy: -174.365 Base-Backbone interact. energy: -0.533 local terms energy: -172.226634 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -385.336673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.336673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.484776 (E_RNA) where: Base-Base interactions energy: -226.470 where: short stacking energy: -123.957 Base-Backbone interact. energy: -0.405 local terms energy: -158.609562 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -440.856090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.856090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.982629 (E_RNA) where: Base-Base interactions energy: -283.619 where: short stacking energy: -133.503 Base-Backbone interact. energy: -1.741 local terms energy: -155.622761 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -25.087 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -381.950657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.950657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.209799 (E_RNA) where: Base-Base interactions energy: -229.309 where: short stacking energy: -120.177 Base-Backbone interact. energy: 0.487 local terms energy: -153.388015 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -355.630362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.630362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.661261 (E_RNA) where: Base-Base interactions energy: -209.819 where: short stacking energy: -103.454 Base-Backbone interact. energy: -0.573 local terms energy: -145.269789 where: bonds (distance) C4'-P energy: -34.875 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -18.787 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: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -686.639394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.639394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.642160 (E_RNA) where: Base-Base interactions energy: -471.558 where: short stacking energy: -227.550 Base-Backbone interact. energy: -0.047 local terms energy: -215.037585 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -65.661 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: 2, replica: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -690.205941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.205941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.424504 (E_RNA) where: Base-Base interactions energy: -457.962 where: short stacking energy: -224.175 Base-Backbone interact. energy: -0.403 local terms energy: -232.059579 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -48.681 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -64.339 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: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -626.789727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.789727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.106097 (E_RNA) where: Base-Base interactions energy: -415.400 where: short stacking energy: -195.196 Base-Backbone interact. energy: -0.605 local terms energy: -211.100785 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -53.148 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -612.326208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.326208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.365159 (E_RNA) where: Base-Base interactions energy: -413.089 where: short stacking energy: -186.184 Base-Backbone interact. energy: 0.359 local terms energy: -199.634868 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -47.652 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: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -591.612941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.612941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.884906 (E_RNA) where: Base-Base interactions energy: -394.380 where: short stacking energy: -188.999 Base-Backbone interact. energy: 0.695 local terms energy: -198.200365 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -56.792 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: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -547.490857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.490857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.524857 (E_RNA) where: Base-Base interactions energy: -381.340 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.488 local terms energy: -165.697006 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -435.644630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.644630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.754867 (E_RNA) where: Base-Base interactions energy: -282.926 where: short stacking energy: -138.451 Base-Backbone interact. energy: -2.033 local terms energy: -150.796299 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -368.993265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.993265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.187553 (E_RNA) where: Base-Base interactions energy: -224.451 where: short stacking energy: -135.294 Base-Backbone interact. energy: -1.111 local terms energy: -143.625675 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -363.923254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.923254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.199196 (E_RNA) where: Base-Base interactions energy: -225.372 where: short stacking energy: -103.579 Base-Backbone interact. energy: -0.111 local terms energy: -138.716586 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -20.065 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: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -372.438715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.438715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.460190 (E_RNA) where: Base-Base interactions energy: -216.837 where: short stacking energy: -111.120 Base-Backbone interact. energy: 0.698 local terms energy: -156.321416 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -691.456376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.456376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.601095 (E_RNA) where: Base-Base interactions energy: -478.527 where: short stacking energy: -221.812 Base-Backbone interact. energy: 0.028 local terms energy: -213.102629 where: bonds (distance) C4'-P energy: -37.707 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -62.307 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: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -681.808624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.808624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.839157 (E_RNA) where: Base-Base interactions energy: -455.658 where: short stacking energy: -220.763 Base-Backbone interact. energy: -0.148 local terms energy: -226.032386 where: bonds (distance) C4'-P energy: -42.874 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -65.399 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: 347 Temperature: 1.000000 Total energy: -611.236520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.236520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.670211 (E_RNA) where: Base-Base interactions energy: -402.986 where: short stacking energy: -193.488 Base-Backbone interact. energy: -0.638 local terms energy: -208.045956 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -46.173 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -607.714906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.714906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.110785 (E_RNA) where: Base-Base interactions energy: -406.010 where: short stacking energy: -186.133 Base-Backbone interact. energy: -0.529 local terms energy: -201.571276 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -57.007 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: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -574.968951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.968951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.326398 (E_RNA) where: Base-Base interactions energy: -389.213 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.523 local terms energy: -185.590505 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -574.253102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.253102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.606678 (E_RNA) where: Base-Base interactions energy: -401.084 where: short stacking energy: -189.954 Base-Backbone interact. energy: 1.188 local terms energy: -174.710512 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -47.383 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: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -439.924658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.924658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.062372 (E_RNA) where: Base-Base interactions energy: -285.202 where: short stacking energy: -142.352 Base-Backbone interact. energy: -1.531 local terms energy: -153.329913 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -404.107290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.107290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.351051 (E_RNA) where: Base-Base interactions energy: -237.054 where: short stacking energy: -132.246 Base-Backbone interact. energy: 0.123 local terms energy: -167.420234 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -357.495938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.495938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.927143 (E_RNA) where: Base-Base interactions energy: -207.344 where: short stacking energy: -105.300 Base-Backbone interact. energy: 0.426 local terms energy: -151.009380 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -13.567 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: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -340.469361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.469361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.802299 (E_RNA) where: Base-Base interactions energy: -204.643 where: short stacking energy: -117.333 Base-Backbone interact. energy: -0.313 local terms energy: -135.845723 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -698.865014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.865014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.993793 (E_RNA) where: Base-Base interactions energy: -472.152 where: short stacking energy: -231.800 Base-Backbone interact. energy: 1.352 local terms energy: -228.193414 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -67.435 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: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -683.460677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.460677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.492288 (E_RNA) where: Base-Base interactions energy: -460.767 where: short stacking energy: -214.905 Base-Backbone interact. energy: 0.660 local terms energy: -223.384458 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -61.806 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: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -605.965944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.965944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.127745 (E_RNA) where: Base-Base interactions energy: -413.258 where: short stacking energy: -196.035 Base-Backbone interact. energy: -0.243 local terms energy: -192.627406 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -50.247 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: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -608.563304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.563304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.609452 (E_RNA) where: Base-Base interactions energy: -418.419 where: short stacking energy: -179.610 Base-Backbone interact. energy: -1.106 local terms energy: -189.084518 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -46.785 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: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -577.469424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.469424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.730618 (E_RNA) where: Base-Base interactions energy: -398.413 where: short stacking energy: -188.173 Base-Backbone interact. energy: -0.157 local terms energy: -179.160157 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.506 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: 348 Temperature: 1.150000 Total energy: -574.416238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.416238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.494869 (E_RNA) where: Base-Base interactions energy: -393.923 where: short stacking energy: -179.746 Base-Backbone interact. energy: -0.435 local terms energy: -180.136780 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -469.470312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.470312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.542284 (E_RNA) where: Base-Base interactions energy: -290.527 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.902 local terms energy: -178.112496 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -42.354 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: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -387.474646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.474646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.631886 (E_RNA) where: Base-Base interactions energy: -244.795 where: short stacking energy: -130.809 Base-Backbone interact. energy: 1.152 local terms energy: -143.988758 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -39.691 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -29.341 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: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -345.588871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.588871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.800911 (E_RNA) where: Base-Base interactions energy: -196.261 where: short stacking energy: -102.060 Base-Backbone interact. energy: -0.540 local terms energy: -148.999589 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -343.093270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.093270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.196334 (E_RNA) where: Base-Base interactions energy: -209.712 where: short stacking energy: -103.068 Base-Backbone interact. energy: -0.543 local terms energy: -132.941501 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -22.211 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: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -699.760807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.760807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.865688 (E_RNA) where: Base-Base interactions energy: -467.525 where: short stacking energy: -223.972 Base-Backbone interact. energy: -0.531 local terms energy: -231.809708 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -65.157 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -679.861778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.861778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.046094 (E_RNA) where: Base-Base interactions energy: -464.437 where: short stacking energy: -230.061 Base-Backbone interact. energy: -0.160 local terms energy: -215.449553 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -33.428 tors. eta vs tors. theta energy: -63.513 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -608.124817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.124817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.515708 (E_RNA) where: Base-Base interactions energy: -414.298 where: short stacking energy: -174.319 Base-Backbone interact. energy: -0.676 local terms energy: -193.541641 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -46.098 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: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -616.669351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.669351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.214333 (E_RNA) where: Base-Base interactions energy: -414.678 where: short stacking energy: -195.201 Base-Backbone interact. energy: -0.830 local terms energy: -201.705947 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -52.903 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: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -559.514863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.514863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.696810 (E_RNA) where: Base-Base interactions energy: -381.968 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.514 local terms energy: -177.214881 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -559.513598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.513598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.513598 (E_RNA) where: Base-Base interactions energy: -404.996 where: short stacking energy: -186.185 Base-Backbone interact. energy: 3.724 local terms energy: -158.242104 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -49.828 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: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -458.325688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.325688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.577680 (E_RNA) where: Base-Base interactions energy: -286.284 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.833 local terms energy: -171.460482 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -37.689 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -36.053 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: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -378.550153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.550153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.636029 (E_RNA) where: Base-Base interactions energy: -213.973 where: short stacking energy: -118.990 Base-Backbone interact. energy: 0.910 local terms energy: -165.572674 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -345.083661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.083661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.324891 (E_RNA) where: Base-Base interactions energy: -209.233 where: short stacking energy: -104.977 Base-Backbone interact. energy: 3.074 local terms energy: -139.165698 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -10.190 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: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -330.987760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.987760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.274877 (E_RNA) where: Base-Base interactions energy: -185.201 where: short stacking energy: -96.333 Base-Backbone interact. energy: -0.374 local terms energy: -145.699366 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -22.180 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: 350 Temperature: 0.900000 Total energy: -687.425362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.425362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.494061 (E_RNA) where: Base-Base interactions energy: -465.538 where: short stacking energy: -225.069 Base-Backbone interact. energy: -0.728 local terms energy: -221.228078 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -64.836 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -685.364982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.364982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.364982 (E_RNA) where: Base-Base interactions energy: -456.587 where: short stacking energy: -221.462 Base-Backbone interact. energy: -0.211 local terms energy: -228.566933 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -44.580 flat angles C4'-P-C4' energy: -49.925 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -63.727 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -623.832656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.832656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.021359 (E_RNA) where: Base-Base interactions energy: -426.254 where: short stacking energy: -201.501 Base-Backbone interact. energy: 1.963 local terms energy: -199.730599 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -52.122 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: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -567.593896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.593896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.627915 (E_RNA) where: Base-Base interactions energy: -385.412 where: short stacking energy: -178.914 Base-Backbone interact. energy: -1.047 local terms energy: -181.169490 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -37.463 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -43.873 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: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -578.399407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.399407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.585705 (E_RNA) where: Base-Base interactions energy: -391.510 where: short stacking energy: -173.204 Base-Backbone interact. energy: -1.126 local terms energy: -185.949418 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -42.236 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: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -549.830681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.830681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.236100 (E_RNA) where: Base-Base interactions energy: -373.939 where: short stacking energy: -177.889 Base-Backbone interact. energy: -0.510 local terms energy: -175.787016 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -46.273 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: 6 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -451.498715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.498715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.529356 (E_RNA) where: Base-Base interactions energy: -277.763 where: short stacking energy: -134.847 Base-Backbone interact. energy: -0.776 local terms energy: -172.990163 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -35.224 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -34.640 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: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -372.913779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.913779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.987863 (E_RNA) where: Base-Base interactions energy: -216.441 where: short stacking energy: -104.495 Base-Backbone interact. energy: -0.946 local terms energy: -155.600792 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -16.605 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -357.022198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.022198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.104413 (E_RNA) where: Base-Base interactions energy: -220.083 where: short stacking energy: -108.526 Base-Backbone interact. energy: -0.552 local terms energy: -136.469115 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -22.909 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: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -347.198143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.198143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.222391 (E_RNA) where: Base-Base interactions energy: -214.843 where: short stacking energy: -119.557 Base-Backbone interact. energy: 1.174 local terms energy: -133.553631 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -19.470 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: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -690.903462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.903462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.980819 (E_RNA) where: Base-Base interactions energy: -462.519 where: short stacking energy: -232.976 Base-Backbone interact. energy: -0.287 local terms energy: -228.174302 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -70.044 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: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -689.833337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.833337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.080223 (E_RNA) where: Base-Base interactions energy: -462.781 where: short stacking energy: -227.806 Base-Backbone interact. energy: -0.421 local terms energy: -226.877538 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -66.768 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -619.643335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.643335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.660013 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -174.348 Base-Backbone interact. energy: 0.543 local terms energy: -198.664827 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -32.501 tors. eta vs tors. theta energy: -47.426 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: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -564.476974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.476974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.778734 (E_RNA) where: Base-Base interactions energy: -384.095 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.593 local terms energy: -180.090156 where: bonds (distance) C4'-P energy: -35.692 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -44.782 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: 351 Temperature: 1.100000 Total energy: -595.297287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.297287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.698842 (E_RNA) where: Base-Base interactions energy: -393.663 where: short stacking energy: -175.887 Base-Backbone interact. energy: -1.088 local terms energy: -200.947750 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -43.590 flat angles P-C4'-P energy: -31.590 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -529.110057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.110057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.607163 (E_RNA) where: Base-Base interactions energy: -342.809 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.803 local terms energy: -185.995527 where: bonds (distance) C4'-P energy: -35.793 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -472.007281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.007281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.076253 (E_RNA) where: Base-Base interactions energy: -309.311 where: short stacking energy: -147.941 Base-Backbone interact. energy: 1.385 local terms energy: -164.150129 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -37.054 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -389.456409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.456409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.346698 (E_RNA) where: Base-Base interactions energy: -246.974 where: short stacking energy: -120.179 Base-Backbone interact. energy: -0.308 local terms energy: -143.065455 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -25.377 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -340.621205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.621205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.814565 (E_RNA) where: Base-Base interactions energy: -201.634 where: short stacking energy: -105.467 Base-Backbone interact. energy: 0.846 local terms energy: -140.026788 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -13.026 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -345.739611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.739611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.876819 (E_RNA) where: Base-Base interactions energy: -200.088 where: short stacking energy: -96.870 Base-Backbone interact. energy: -0.732 local terms energy: -145.057383 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -15.919 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: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -694.997384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.997384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.166212 (E_RNA) where: Base-Base interactions energy: -473.244 where: short stacking energy: -230.973 Base-Backbone interact. energy: 1.217 local terms energy: -223.139074 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -37.157 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -64.549 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: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -694.909254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.909254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.235597 (E_RNA) where: Base-Base interactions energy: -467.807 where: short stacking energy: -234.868 Base-Backbone interact. energy: -0.139 local terms energy: -227.289690 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -67.809 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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -608.151180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.151180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.360140 (E_RNA) where: Base-Base interactions energy: -403.808 where: short stacking energy: -185.262 Base-Backbone interact. energy: -0.986 local terms energy: -203.566103 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -572.086607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.086607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.199992 (E_RNA) where: Base-Base interactions energy: -380.608 where: short stacking energy: -178.144 Base-Backbone interact. energy: -0.447 local terms energy: -191.145292 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -49.466 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: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -589.212401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.212401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265912 (E_RNA) where: Base-Base interactions energy: -401.189 where: short stacking energy: -191.794 Base-Backbone interact. energy: -0.910 local terms energy: -187.166806 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -563.779019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.779019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.220614 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -200.611 Base-Backbone interact. energy: -0.274 local terms energy: -171.932364 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -54.220 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -466.149750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.149750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.221199 (E_RNA) where: Base-Base interactions energy: -301.847 where: short stacking energy: -150.009 Base-Backbone interact. energy: -1.472 local terms energy: -162.902348 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -411.367590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.367590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.581224 (E_RNA) where: Base-Base interactions energy: -260.434 where: short stacking energy: -126.078 Base-Backbone interact. energy: -1.288 local terms energy: -149.858506 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -39.323 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -28.340 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: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -369.601630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.601630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.730126 (E_RNA) where: Base-Base interactions energy: -224.536 where: short stacking energy: -115.372 Base-Backbone interact. energy: 1.948 local terms energy: -147.142487 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -13.382 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -325.871853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.871853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.638491 (E_RNA) where: Base-Base interactions energy: -199.146 where: short stacking energy: -110.235 Base-Backbone interact. energy: 0.082 local terms energy: -127.575046 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -13.737 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -698.784999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.784999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.948755 (E_RNA) where: Base-Base interactions energy: -472.646 where: short stacking energy: -222.408 Base-Backbone interact. energy: -0.363 local terms energy: -225.939739 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -66.042 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: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -686.186270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.186270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.438533 (E_RNA) where: Base-Base interactions energy: -460.387 where: short stacking energy: -224.585 Base-Backbone interact. energy: -0.349 local terms energy: -225.702137 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -64.212 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: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -615.887967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.887967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.923481 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -196.402 Base-Backbone interact. energy: -0.943 local terms energy: -199.995746 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -55.607 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: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -626.790530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.790530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.928255 (E_RNA) where: Base-Base interactions energy: -409.723 where: short stacking energy: -193.965 Base-Backbone interact. energy: -0.174 local terms energy: -217.031167 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -58.496 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: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -550.709697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.709697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.743818 (E_RNA) where: Base-Base interactions energy: -354.064 where: short stacking energy: -171.476 Base-Backbone interact. energy: 0.124 local terms energy: -196.803919 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -39.078 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -576.181748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.181748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.618418 (E_RNA) where: Base-Base interactions energy: -376.761 where: short stacking energy: -180.062 Base-Backbone interact. energy: -0.419 local terms energy: -199.438629 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -473.960363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.960363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.290687 (E_RNA) where: Base-Base interactions energy: -299.777 where: short stacking energy: -144.499 Base-Backbone interact. energy: 4.389 local terms energy: -178.902023 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -408.854431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.854431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.954812 (E_RNA) where: Base-Base interactions energy: -249.845 where: short stacking energy: -124.692 Base-Backbone interact. energy: -1.255 local terms energy: -157.854562 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -31.437 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: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -351.357312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.357312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.650618 (E_RNA) where: Base-Base interactions energy: -220.358 where: short stacking energy: -115.025 Base-Backbone interact. energy: -0.294 local terms energy: -130.997955 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -23.179 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: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -331.464780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.464780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.832284 (E_RNA) where: Base-Base interactions energy: -192.248 where: short stacking energy: -104.001 Base-Backbone interact. energy: -0.251 local terms energy: -139.332908 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -696.591469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.591469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.603393 (E_RNA) where: Base-Base interactions energy: -466.798 where: short stacking energy: -227.483 Base-Backbone interact. energy: -0.140 local terms energy: -229.665139 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -71.394 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: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -691.817773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.817773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.878806 (E_RNA) where: Base-Base interactions energy: -471.568 where: short stacking energy: -230.486 Base-Backbone interact. energy: 0.369 local terms energy: -220.678991 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -38.142 tors. eta vs tors. theta energy: -68.116 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: 354 Temperature: 1.000000 Total energy: -620.049171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.049171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.733853 (E_RNA) where: Base-Base interactions energy: -408.642 where: short stacking energy: -197.108 Base-Backbone interact. energy: -0.309 local terms energy: -211.782967 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -60.008 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: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -593.677399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.677399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.765445 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -180.243 Base-Backbone interact. energy: -0.133 local terms energy: -199.729125 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -39.692 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -56.279 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -615.677631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.677631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.218154 (E_RNA) where: Base-Base interactions energy: -409.000 where: short stacking energy: -186.106 Base-Backbone interact. energy: -0.901 local terms energy: -206.317326 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -539.441526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.441526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.489398 (E_RNA) where: Base-Base interactions energy: -371.566 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.589 local terms energy: -167.334700 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -31.525 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: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -477.611203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.611203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.800084 (E_RNA) where: Base-Base interactions energy: -298.790 where: short stacking energy: -140.056 Base-Backbone interact. energy: -0.688 local terms energy: -178.321689 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -39.225 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: 354 Temperature: 1.250000 Total energy: -401.798133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.798133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.896820 (E_RNA) where: Base-Base interactions energy: -260.096 where: short stacking energy: -137.449 Base-Backbone interact. energy: -0.249 local terms energy: -141.551256 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -32.984 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: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -358.950221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.950221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.989926 (E_RNA) where: Base-Base interactions energy: -213.326 where: short stacking energy: -107.478 Base-Backbone interact. energy: 0.814 local terms energy: -146.477863 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -38.687 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -20.145 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: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -351.207510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.207510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.262271 (E_RNA) where: Base-Base interactions energy: -217.886 where: short stacking energy: -107.953 Base-Backbone interact. energy: -0.204 local terms energy: -133.172670 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -19.154 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: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -699.151746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.151746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.186421 (E_RNA) where: Base-Base interactions energy: -462.825 where: short stacking energy: -229.733 Base-Backbone interact. energy: 0.102 local terms energy: -236.463247 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -71.596 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: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -686.566139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.566139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.629857 (E_RNA) where: Base-Base interactions energy: -463.428 where: short stacking energy: -230.449 Base-Backbone interact. energy: -0.178 local terms energy: -223.024207 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -66.025 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: 355 Temperature: 1.000000 Total energy: -629.985809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.985809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.082415 (E_RNA) where: Base-Base interactions energy: -423.597 where: short stacking energy: -209.840 Base-Backbone interact. energy: -0.973 local terms energy: -205.512912 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -60.183 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: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -584.481674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.481674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.584265 (E_RNA) where: Base-Base interactions energy: -392.910 where: short stacking energy: -182.801 Base-Backbone interact. energy: -1.327 local terms energy: -190.347394 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -43.150 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -574.773543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.773543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.008234 (E_RNA) where: Base-Base interactions energy: -388.479 where: short stacking energy: -173.661 Base-Backbone interact. energy: -0.001 local terms energy: -186.529153 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -51.114 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: 355 Temperature: 1.150000 Total energy: -513.742830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.742830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.810391 (E_RNA) where: Base-Base interactions energy: -348.291 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.924 local terms energy: -164.596046 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -31.629 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: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -475.277854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.277854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.470786 (E_RNA) where: Base-Base interactions energy: -329.215 where: short stacking energy: -146.185 Base-Backbone interact. energy: -0.563 local terms energy: -145.692638 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -373.881010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.881010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.473309 (E_RNA) where: Base-Base interactions energy: -228.182 where: short stacking energy: -141.227 Base-Backbone interact. energy: 0.022 local terms energy: -146.313587 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -371.604082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.604082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.927200 (E_RNA) where: Base-Base interactions energy: -232.881 where: short stacking energy: -112.066 Base-Backbone interact. energy: -0.712 local terms energy: -138.334079 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -16.628 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: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -352.264461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.264461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.672022 (E_RNA) where: Base-Base interactions energy: -203.494 where: short stacking energy: -109.617 Base-Backbone interact. energy: -1.208 local terms energy: -147.969859 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -37.425 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -15.208 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: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -703.298528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.298528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.397731 (E_RNA) where: Base-Base interactions energy: -476.011 where: short stacking energy: -230.927 Base-Backbone interact. energy: 0.156 local terms energy: -227.542464 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -67.130 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -680.797988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.797988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.220623 (E_RNA) where: Base-Base interactions energy: -449.103 where: short stacking energy: -209.415 Base-Backbone interact. energy: -0.133 local terms energy: -231.985426 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -68.461 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: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -611.962517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.962517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.978958 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -195.610 Base-Backbone interact. energy: 0.957 local terms energy: -199.784093 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -592.924604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.924604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.009689 (E_RNA) where: Base-Base interactions energy: -394.832 where: short stacking energy: -179.302 Base-Backbone interact. energy: -0.674 local terms energy: -197.504014 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -40.211 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: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -573.918666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.918666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.972781 (E_RNA) where: Base-Base interactions energy: -398.700 where: short stacking energy: -174.271 Base-Backbone interact. energy: -0.439 local terms energy: -174.833572 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -38.825 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -510.183436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.183436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.562689 (E_RNA) where: Base-Base interactions energy: -341.823 where: short stacking energy: -172.082 Base-Backbone interact. energy: -1.231 local terms energy: -167.508864 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -448.948004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.948004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.367062 (E_RNA) where: Base-Base interactions energy: -278.312 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.794 local terms energy: -170.260819 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -341.942058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.942058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.075408 (E_RNA) where: Base-Base interactions energy: -199.090 where: short stacking energy: -108.178 Base-Backbone interact. energy: -0.064 local terms energy: -142.920954 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -38.957 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -347.775211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.775211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.131153 (E_RNA) where: Base-Base interactions energy: -220.271 where: short stacking energy: -104.913 Base-Backbone interact. energy: 0.553 local terms energy: -128.413732 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -333.981611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.981611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.460492 (E_RNA) where: Base-Base interactions energy: -206.523 where: short stacking energy: -114.455 Base-Backbone interact. energy: -0.834 local terms energy: -127.103510 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -681.145578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.145578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.340887 (E_RNA) where: Base-Base interactions energy: -457.095 where: short stacking energy: -211.116 Base-Backbone interact. energy: -1.322 local terms energy: -222.923766 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -64.324 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -663.102764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.102764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.328880 (E_RNA) where: Base-Base interactions energy: -444.368 where: short stacking energy: -218.885 Base-Backbone interact. energy: -0.345 local terms energy: -218.616049 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -63.038 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -625.319896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.319896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.535147 (E_RNA) where: Base-Base interactions energy: -410.560 where: short stacking energy: -189.201 Base-Backbone interact. energy: -0.698 local terms energy: -214.277846 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -54.482 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: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -599.500043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.500043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.634768 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -178.897 Base-Backbone interact. energy: -0.018 local terms energy: -186.559179 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -45.576 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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -573.152619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.152619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.433842 (E_RNA) where: Base-Base interactions energy: -378.004 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.592 local terms energy: -194.837998 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -49.292 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: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -575.481750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.481750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.524441 (E_RNA) where: Base-Base interactions energy: -392.838 where: short stacking energy: -162.700 Base-Backbone interact. energy: 0.194 local terms energy: -182.880370 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -35.006 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -452.150690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.150690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.808348 (E_RNA) where: Base-Base interactions energy: -284.083 where: short stacking energy: -140.078 Base-Backbone interact. energy: -0.604 local terms energy: -168.121948 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -27.444 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: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -354.178240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.178240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.221697 (E_RNA) where: Base-Base interactions energy: -214.515 where: short stacking energy: -92.794 Base-Backbone interact. energy: -0.781 local terms energy: -138.925243 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -11.649 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: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -340.269760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.269760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.517155 (E_RNA) where: Base-Base interactions energy: -203.220 where: short stacking energy: -100.289 Base-Backbone interact. energy: -0.575 local terms energy: -136.722079 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -332.664795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.664795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.073241 (E_RNA) where: Base-Base interactions energy: -186.198 where: short stacking energy: -88.629 Base-Backbone interact. energy: -0.133 local terms energy: -146.742809 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -17.677 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: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -689.515284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.515284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.670408 (E_RNA) where: Base-Base interactions energy: -470.055 where: short stacking energy: -222.938 Base-Backbone interact. energy: -0.133 local terms energy: -219.482245 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -66.106 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: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -685.370664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.370664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.635033 (E_RNA) where: Base-Base interactions energy: -463.941 where: short stacking energy: -225.371 Base-Backbone interact. energy: -0.288 local terms energy: -221.405788 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -36.957 tors. eta vs tors. theta energy: -65.567 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: 358 Temperature: 1.000000 Total energy: -635.095265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.095265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.412589 (E_RNA) where: Base-Base interactions energy: -436.720 where: short stacking energy: -202.468 Base-Backbone interact. energy: -0.330 local terms energy: -198.362562 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -40.134 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -51.134 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: 358 Temperature: 1.050000 Total energy: -594.375441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.375441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.432771 (E_RNA) where: Base-Base interactions energy: -399.973 where: short stacking energy: -180.201 Base-Backbone interact. energy: -1.476 local terms energy: -192.983561 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -50.457 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: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -565.933853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.933853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.218941 (E_RNA) where: Base-Base interactions energy: -382.373 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.251 local terms energy: -183.595057 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -41.491 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: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -533.123422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.123422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.123422 (E_RNA) where: Base-Base interactions energy: -334.367 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.495 local terms energy: -198.260820 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -41.760 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: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -467.536648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.536648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.781436 (E_RNA) where: Base-Base interactions energy: -298.370 where: short stacking energy: -136.378 Base-Backbone interact. energy: -0.438 local terms energy: -168.972842 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -29.995 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: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -371.033270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.033270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.052482 (E_RNA) where: Base-Base interactions energy: -207.789 where: short stacking energy: -110.815 Base-Backbone interact. energy: -0.586 local terms energy: -162.677541 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -24.600 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: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -397.918129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.918129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.715683 (E_RNA) where: Base-Base interactions energy: -239.617 where: short stacking energy: -124.330 Base-Backbone interact. energy: -0.491 local terms energy: -158.607796 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -30.531 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -349.748247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.748247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.766010 (E_RNA) where: Base-Base interactions energy: -208.257 where: short stacking energy: -104.176 Base-Backbone interact. energy: -0.597 local terms energy: -140.912110 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -16.017 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: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -703.487650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.487650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.685550 (E_RNA) where: Base-Base interactions energy: -468.390 where: short stacking energy: -229.657 Base-Backbone interact. energy: -0.171 local terms energy: -235.124396 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -69.744 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -681.983116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.983116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.336086 (E_RNA) where: Base-Base interactions energy: -459.991 where: short stacking energy: -222.091 Base-Backbone interact. energy: -0.405 local terms energy: -221.940598 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -64.935 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -638.759188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.759188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.822253 (E_RNA) where: Base-Base interactions energy: -435.895 where: short stacking energy: -200.189 Base-Backbone interact. energy: -0.721 local terms energy: -202.206292 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -52.754 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: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -611.120605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.120605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.291950 (E_RNA) where: Base-Base interactions energy: -412.296 where: short stacking energy: -201.700 Base-Backbone interact. energy: 1.026 local terms energy: -200.022220 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -56.890 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -576.065455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.065455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.247013 (E_RNA) where: Base-Base interactions energy: -389.519 where: short stacking energy: -185.232 Base-Backbone interact. energy: -0.025 local terms energy: -186.702343 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -531.627742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.627742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.732074 (E_RNA) where: Base-Base interactions energy: -351.501 where: short stacking energy: -153.924 Base-Backbone interact. energy: -0.811 local terms energy: -179.419618 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -468.378002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.378002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.502238 (E_RNA) where: Base-Base interactions energy: -306.014 where: short stacking energy: -152.495 Base-Backbone interact. energy: 0.454 local terms energy: -162.942340 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -369.326379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.326379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.627315 (E_RNA) where: Base-Base interactions energy: -226.466 where: short stacking energy: -116.058 Base-Backbone interact. energy: -0.906 local terms energy: -142.255657 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -19.053 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: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -374.570263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.570263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.591480 (E_RNA) where: Base-Base interactions energy: -239.609 where: short stacking energy: -99.444 Base-Backbone interact. energy: 0.858 local terms energy: -136.841016 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -340.686847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.686847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.785038 (E_RNA) where: Base-Base interactions energy: -213.266 where: short stacking energy: -110.557 Base-Backbone interact. energy: 0.074 local terms energy: -127.593007 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -20.290 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: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -688.826886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.826886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.235005 (E_RNA) where: Base-Base interactions energy: -464.635 where: short stacking energy: -234.607 Base-Backbone interact. energy: 0.055 local terms energy: -224.655248 where: bonds (distance) C4'-P energy: -36.307 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -68.278 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: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -681.041345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.041345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.328234 (E_RNA) where: Base-Base interactions energy: -459.197 where: short stacking energy: -229.722 Base-Backbone interact. energy: -0.225 local terms energy: -221.907140 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -66.365 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: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -624.623935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.623935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.775100 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -200.329 Base-Backbone interact. energy: 1.141 local terms energy: -193.854121 where: bonds (distance) C4'-P energy: -34.552 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -581.068501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.068501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.163808 (E_RNA) where: Base-Base interactions energy: -398.944 where: short stacking energy: -190.522 Base-Backbone interact. energy: 3.278 local terms energy: -185.497013 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -578.780521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.780521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.094183 (E_RNA) where: Base-Base interactions energy: -382.162 where: short stacking energy: -168.891 Base-Backbone interact. energy: 0.679 local terms energy: -197.611127 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -550.045857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.045857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.271368 (E_RNA) where: Base-Base interactions energy: -368.764 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.364 local terms energy: -181.143181 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -45.296 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -454.671327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.671327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.770553 (E_RNA) where: Base-Base interactions energy: -285.817 where: short stacking energy: -139.695 Base-Backbone interact. energy: -1.312 local terms energy: -167.642238 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -43.716 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -370.975474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.975474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.009729 (E_RNA) where: Base-Base interactions energy: -223.437 where: short stacking energy: -115.240 Base-Backbone interact. energy: -2.102 local terms energy: -145.470735 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -25.148 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -357.308908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.308908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.421449 (E_RNA) where: Base-Base interactions energy: -209.187 where: short stacking energy: -110.462 Base-Backbone interact. energy: 1.187 local terms energy: -149.420972 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -369.764455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.764455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.412433 (E_RNA) where: Base-Base interactions energy: -229.865 where: short stacking energy: -118.844 Base-Backbone interact. energy: -0.323 local terms energy: -140.224094 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -699.936710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.936710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.060776 (E_RNA) where: Base-Base interactions energy: -468.068 where: short stacking energy: -226.634 Base-Backbone interact. energy: -0.390 local terms energy: -231.602434 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -63.798 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: 361 Temperature: 0.950000 Total energy: -643.810229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.810229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.998775 (E_RNA) where: Base-Base interactions energy: -446.576 where: short stacking energy: -213.928 Base-Backbone interact. energy: -0.571 local terms energy: -196.852101 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -57.774 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -654.659362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.659362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.845051 (E_RNA) where: Base-Base interactions energy: -447.931 where: short stacking energy: -216.602 Base-Backbone interact. energy: -0.273 local terms energy: -206.641241 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -66.140 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -584.377358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.377358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.492303 (E_RNA) where: Base-Base interactions energy: -391.232 where: short stacking energy: -180.832 Base-Backbone interact. energy: -0.743 local terms energy: -192.516660 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -52.054 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: 7 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -559.920343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.920343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.413843 (E_RNA) where: Base-Base interactions energy: -382.164 where: short stacking energy: -184.021 Base-Backbone interact. energy: -0.442 local terms energy: -177.807064 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -48.181 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: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -540.670348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.670348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.688738 (E_RNA) where: Base-Base interactions energy: -374.923 where: short stacking energy: -166.599 Base-Backbone interact. energy: -1.330 local terms energy: -164.435626 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -485.089696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.089696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.322129 (E_RNA) where: Base-Base interactions energy: -307.762 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.204 local terms energy: -177.355286 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -376.099686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.099686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.571996 (E_RNA) where: Base-Base interactions energy: -218.229 where: short stacking energy: -116.208 Base-Backbone interact. energy: -0.342 local terms energy: -158.001057 where: bonds (distance) C4'-P energy: -35.511 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -30.041 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: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -344.435387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.435387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.813130 (E_RNA) where: Base-Base interactions energy: -204.553 where: short stacking energy: -103.698 Base-Backbone interact. energy: 1.356 local terms energy: -141.616704 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -12.651 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: 361 Temperature: 1.350000 Total energy: -339.104835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.104835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.172337 (E_RNA) where: Base-Base interactions energy: -201.598 where: short stacking energy: -105.948 Base-Backbone interact. energy: -0.272 local terms energy: -137.302696 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -16.651 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: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -702.358521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.358521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.461342 (E_RNA) where: Base-Base interactions energy: -472.095 where: short stacking energy: -232.454 Base-Backbone interact. energy: -0.504 local terms energy: -229.862325 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -65.853 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -641.133512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.133512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.421832 (E_RNA) where: Base-Base interactions energy: -423.305 where: short stacking energy: -200.100 Base-Backbone interact. energy: -1.068 local terms energy: -217.048068 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -59.334 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -668.623158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.623158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.205854 (E_RNA) where: Base-Base interactions energy: -450.230 where: short stacking energy: -212.389 Base-Backbone interact. energy: -1.278 local terms energy: -217.697691 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -66.667 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: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -587.932684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.932684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.078867 (E_RNA) where: Base-Base interactions energy: -393.538 where: short stacking energy: -186.099 Base-Backbone interact. energy: -0.699 local terms energy: -193.841958 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -50.648 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: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -566.735516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.735516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.987443 (E_RNA) where: Base-Base interactions energy: -372.778 where: short stacking energy: -171.755 Base-Backbone interact. energy: -1.715 local terms energy: -192.494094 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.879 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: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -570.560142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.560142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.585722 (E_RNA) where: Base-Base interactions energy: -394.464 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.819 local terms energy: -175.302409 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -35.989 tors. eta vs tors. theta energy: -34.595 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: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -455.097971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.097971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.017874 (E_RNA) where: Base-Base interactions energy: -290.565 where: short stacking energy: -147.305 Base-Backbone interact. energy: -1.054 local terms energy: -164.398946 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -33.527 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: 362 Temperature: 1.250000 Total energy: -395.825744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.825744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.141001 (E_RNA) where: Base-Base interactions energy: -243.438 where: short stacking energy: -131.656 Base-Backbone interact. energy: -0.595 local terms energy: -152.108169 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -373.613876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.613876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.715602 (E_RNA) where: Base-Base interactions energy: -236.754 where: short stacking energy: -117.449 Base-Backbone interact. energy: 1.417 local terms energy: -138.378426 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -332.590004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.590004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.695073 (E_RNA) where: Base-Base interactions energy: -199.859 where: short stacking energy: -97.820 Base-Backbone interact. energy: -1.139 local terms energy: -131.697669 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -14.346 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: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -696.721713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.721713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.060091 (E_RNA) where: Base-Base interactions energy: -463.482 where: short stacking energy: -227.345 Base-Backbone interact. energy: -0.284 local terms energy: -233.294256 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -67.131 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -687.114543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.114543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.273018 (E_RNA) where: Base-Base interactions energy: -461.927 where: short stacking energy: -219.047 Base-Backbone interact. energy: -0.747 local terms energy: -224.598339 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -66.763 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: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -615.705527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.705527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.049501 (E_RNA) where: Base-Base interactions energy: -421.924 where: short stacking energy: -187.042 Base-Backbone interact. energy: 0.350 local terms energy: -194.475486 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -55.305 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: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -583.270386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.270386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.286902 (E_RNA) where: Base-Base interactions energy: -394.125 where: short stacking energy: -168.094 Base-Backbone interact. energy: -2.617 local terms energy: -186.544527 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -38.956 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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -575.749523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.749523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.919756 (E_RNA) where: Base-Base interactions energy: -395.971 where: short stacking energy: -184.663 Base-Backbone interact. energy: -2.582 local terms energy: -177.367098 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -544.678844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.678844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.732895 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -162.466 Base-Backbone interact. energy: 0.197 local terms energy: -171.266247 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -452.681609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.681609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.943368 (E_RNA) where: Base-Base interactions energy: -272.758 where: short stacking energy: -137.366 Base-Backbone interact. energy: -0.420 local terms energy: -179.765358 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -41.790 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -31.923 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -379.231974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.231974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.274482 (E_RNA) where: Base-Base interactions energy: -229.232 where: short stacking energy: -127.401 Base-Backbone interact. energy: -0.232 local terms energy: -149.809717 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -30.649 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: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -358.871827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.871827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.885115 (E_RNA) where: Base-Base interactions energy: -206.359 where: short stacking energy: -112.614 Base-Backbone interact. energy: -0.419 local terms energy: -152.106399 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -16.935 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: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -338.029186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.029186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.333044 (E_RNA) where: Base-Base interactions energy: -207.758 where: short stacking energy: -108.127 Base-Backbone interact. energy: -0.159 local terms energy: -130.416539 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -18.267 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -686.022292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.022292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.058873 (E_RNA) where: Base-Base interactions energy: -466.666 where: short stacking energy: -231.685 Base-Backbone interact. energy: -0.100 local terms energy: -219.293275 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -64.096 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: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -662.609319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.609319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.692146 (E_RNA) where: Base-Base interactions energy: -453.438 where: short stacking energy: -218.950 Base-Backbone interact. energy: -0.422 local terms energy: -208.831941 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -63.829 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: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -626.173131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.173131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.280544 (E_RNA) where: Base-Base interactions energy: -422.628 where: short stacking energy: -204.429 Base-Backbone interact. energy: -1.108 local terms energy: -202.544755 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -43.691 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -55.383 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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -586.185076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.185076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.185076 (E_RNA) where: Base-Base interactions energy: -387.999 where: short stacking energy: -184.467 Base-Backbone interact. energy: -0.371 local terms energy: -197.815048 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -50.892 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: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -580.592825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.592825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.594427 (E_RNA) where: Base-Base interactions energy: -384.288 where: short stacking energy: -182.765 Base-Backbone interact. energy: -1.500 local terms energy: -194.806574 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -583.068936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.068936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.610143 (E_RNA) where: Base-Base interactions energy: -402.952 where: short stacking energy: -177.196 Base-Backbone interact. energy: -1.352 local terms energy: -179.306203 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -38.412 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -458.847749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.847749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.967703 (E_RNA) where: Base-Base interactions energy: -296.735 where: short stacking energy: -143.040 Base-Backbone interact. energy: -0.541 local terms energy: -161.691333 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -32.215 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: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -362.049408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.049408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.122647 (E_RNA) where: Base-Base interactions energy: -206.693 where: short stacking energy: -112.044 Base-Backbone interact. energy: -0.152 local terms energy: -155.277402 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -29.906 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -343.800413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.800413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.901782 (E_RNA) where: Base-Base interactions energy: -195.551 where: short stacking energy: -92.571 Base-Backbone interact. energy: -1.195 local terms energy: -147.155512 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -14.732 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: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -346.820884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.820884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.212758 (E_RNA) where: Base-Base interactions energy: -194.651 where: short stacking energy: -98.242 Base-Backbone interact. energy: -1.006 local terms energy: -151.555854 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -19.585 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: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -688.149691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.149691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.207346 (E_RNA) where: Base-Base interactions energy: -462.733 where: short stacking energy: -228.235 Base-Backbone interact. energy: 0.108 local terms energy: -225.582634 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -67.488 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: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -671.050881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.050881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.160383 (E_RNA) where: Base-Base interactions energy: -459.324 where: short stacking energy: -218.971 Base-Backbone interact. energy: -0.967 local terms energy: -210.869709 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -39.196 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -62.979 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -634.480954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.480954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.700810 (E_RNA) where: Base-Base interactions energy: -419.839 where: short stacking energy: -199.905 Base-Backbone interact. energy: 2.073 local terms energy: -216.935659 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -38.008 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -50.942 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: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -584.036121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.036121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.106432 (E_RNA) where: Base-Base interactions energy: -383.455 where: short stacking energy: -194.842 Base-Backbone interact. energy: -0.251 local terms energy: -200.400407 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -570.797057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.797057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.967645 (E_RNA) where: Base-Base interactions energy: -393.678 where: short stacking energy: -191.282 Base-Backbone interact. energy: -0.000 local terms energy: -177.289110 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -437.568945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.568945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.568945 (E_RNA) where: Base-Base interactions energy: -279.304 where: short stacking energy: -137.766 Base-Backbone interact. energy: 0.609 local terms energy: -158.874158 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -30.433 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: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -538.113273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.113273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.414399 (E_RNA) where: Base-Base interactions energy: -358.585 where: short stacking energy: -152.506 Base-Backbone interact. energy: -1.257 local terms energy: -178.572520 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -33.113 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: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -374.294941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.294941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.387997 (E_RNA) where: Base-Base interactions energy: -211.470 where: short stacking energy: -110.555 Base-Backbone interact. energy: -0.649 local terms energy: -162.269171 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -18.356 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: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -355.340826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.340826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.667044 (E_RNA) where: Base-Base interactions energy: -202.726 where: short stacking energy: -89.593 Base-Backbone interact. energy: -0.433 local terms energy: -152.507969 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -21.503 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: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -359.595437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.595437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.335393 (E_RNA) where: Base-Base interactions energy: -223.162 where: short stacking energy: -108.726 Base-Backbone interact. energy: -1.344 local terms energy: -135.829329 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -694.166561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.166561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.210088 (E_RNA) where: Base-Base interactions energy: -460.559 where: short stacking energy: -229.762 Base-Backbone interact. energy: -0.241 local terms energy: -233.410177 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -67.387 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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -689.851964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.851964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.936130 (E_RNA) where: Base-Base interactions energy: -471.044 where: short stacking energy: -224.976 Base-Backbone interact. energy: 0.093 local terms energy: -218.984271 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -65.246 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: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -600.527757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.527757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.677352 (E_RNA) where: Base-Base interactions energy: -413.581 where: short stacking energy: -182.239 Base-Backbone interact. energy: -1.777 local terms energy: -185.319326 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -590.340760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.340760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.344435 (E_RNA) where: Base-Base interactions energy: -408.658 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.303 local terms energy: -181.383679 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -43.381 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: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -551.462576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.462576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.004705 (E_RNA) where: Base-Base interactions energy: -365.191 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.223 local terms energy: -186.591489 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -41.801 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: 366 Temperature: 1.150000 Total energy: -444.295478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.295478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.475713 (E_RNA) where: Base-Base interactions energy: -280.677 where: short stacking energy: -137.736 Base-Backbone interact. energy: -0.328 local terms energy: -163.470386 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -37.822 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -36.449 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: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -512.504701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.504701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.738953 (E_RNA) where: Base-Base interactions energy: -348.991 where: short stacking energy: -145.268 Base-Backbone interact. energy: -0.308 local terms energy: -163.439228 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -35.222 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: 366 Temperature: 1.250000 Total energy: -359.029866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.029866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.491067 (E_RNA) where: Base-Base interactions energy: -224.862 where: short stacking energy: -133.944 Base-Backbone interact. energy: -0.513 local terms energy: -134.116000 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -376.996038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.996038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.468535 (E_RNA) where: Base-Base interactions energy: -232.978 where: short stacking energy: -116.392 Base-Backbone interact. energy: -0.865 local terms energy: -143.624963 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -22.617 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: 10, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -346.745106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.745106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.855400 (E_RNA) where: Base-Base interactions energy: -200.802 where: short stacking energy: -103.889 Base-Backbone interact. energy: 0.019 local terms energy: -146.072584 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -683.203012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.203012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.234960 (E_RNA) where: Base-Base interactions energy: -457.482 where: short stacking energy: -225.490 Base-Backbone interact. energy: -0.020 local terms energy: -225.733110 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -50.370 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -61.465 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -681.797182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.797182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.059532 (E_RNA) where: Base-Base interactions energy: -466.032 where: short stacking energy: -234.653 Base-Backbone interact. energy: -0.184 local terms energy: -215.843025 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -62.412 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: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -606.694763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.694763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.698445 (E_RNA) where: Base-Base interactions energy: -412.983 where: short stacking energy: -190.434 Base-Backbone interact. energy: -1.021 local terms energy: -192.694425 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -47.398 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: 367 Temperature: 1.050000 Total energy: -594.301879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.301879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.479347 (E_RNA) where: Base-Base interactions energy: -389.131 where: short stacking energy: -183.623 Base-Backbone interact. energy: -0.228 local terms energy: -205.120907 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -46.415 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: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -614.945945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.945945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.946232 (E_RNA) where: Base-Base interactions energy: -412.637 where: short stacking energy: -197.231 Base-Backbone interact. energy: -0.713 local terms energy: -201.596626 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -35.276 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -60.477 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: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -526.893320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.893320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.035347 (E_RNA) where: Base-Base interactions energy: -346.237 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.533 local terms energy: -180.264855 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -455.073292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.073292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.096613 (E_RNA) where: Base-Base interactions energy: -290.954 where: short stacking energy: -141.876 Base-Backbone interact. energy: -1.186 local terms energy: -162.957210 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -29.492 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: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -381.177782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.177782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.341603 (E_RNA) where: Base-Base interactions energy: -225.234 where: short stacking energy: -118.252 Base-Backbone interact. energy: -0.239 local terms energy: -155.868513 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -350.426911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.426911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.464868 (E_RNA) where: Base-Base interactions energy: -215.963 where: short stacking energy: -128.728 Base-Backbone interact. energy: -1.208 local terms energy: -133.293577 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -21.035 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: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -339.382563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.382563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.445768 (E_RNA) where: Base-Base interactions energy: -214.581 where: short stacking energy: -108.740 Base-Backbone interact. energy: -0.216 local terms energy: -124.648198 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -10.811 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: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -696.775564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.775564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.792580 (E_RNA) where: Base-Base interactions energy: -476.853 where: short stacking energy: -223.666 Base-Backbone interact. energy: -0.182 local terms energy: -219.757531 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -40.551 flat angles C4'-P-C4' energy: -46.259 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -65.074 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -669.845579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.845579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.933476 (E_RNA) where: Base-Base interactions energy: -459.947 where: short stacking energy: -207.333 Base-Backbone interact. energy: -0.281 local terms energy: -209.705190 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -62.837 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: 368 Temperature: 1.000000 Total energy: -605.481068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.481068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.659711 (E_RNA) where: Base-Base interactions energy: -411.918 where: short stacking energy: -200.360 Base-Backbone interact. energy: -0.093 local terms energy: -193.648952 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -52.542 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: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -596.089180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.089180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.401719 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -188.384 Base-Backbone interact. energy: -0.199 local terms energy: -184.325550 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -49.925 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: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -582.422448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.422448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.515283 (E_RNA) where: Base-Base interactions energy: -394.413 where: short stacking energy: -190.248 Base-Backbone interact. energy: 1.788 local terms energy: -189.889668 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -520.136342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.136342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.699241 (E_RNA) where: Base-Base interactions energy: -346.782 where: short stacking energy: -157.109 Base-Backbone interact. energy: 0.601 local terms energy: -174.517796 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -34.987 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: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -406.003329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.003329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.163066 (E_RNA) where: Base-Base interactions energy: -236.521 where: short stacking energy: -131.510 Base-Backbone interact. energy: -0.455 local terms energy: -169.187806 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -467.779878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.779878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.972962 (E_RNA) where: Base-Base interactions energy: -298.613 where: short stacking energy: -136.434 Base-Backbone interact. energy: 0.737 local terms energy: -170.097590 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -31.934 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -375.648631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.648631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.737141 (E_RNA) where: Base-Base interactions energy: -233.426 where: short stacking energy: -123.286 Base-Backbone interact. energy: -0.605 local terms energy: -141.705821 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -19.247 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: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -353.929845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.929845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.086380 (E_RNA) where: Base-Base interactions energy: -207.655 where: short stacking energy: -90.465 Base-Backbone interact. energy: -3.696 local terms energy: -142.734783 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -18.486 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: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -702.695219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.695219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.756037 (E_RNA) where: Base-Base interactions energy: -478.201 where: short stacking energy: -225.680 Base-Backbone interact. energy: -0.460 local terms energy: -224.095372 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -66.347 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -637.124492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.124492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.128838 (E_RNA) where: Base-Base interactions energy: -445.879 where: short stacking energy: -206.115 Base-Backbone interact. energy: -0.304 local terms energy: -190.945902 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -58.748 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: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -591.465677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.465677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.476127 (E_RNA) where: Base-Base interactions energy: -386.027 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.744 local terms energy: -204.704419 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -587.157056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.157056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.299100 (E_RNA) where: Base-Base interactions energy: -406.644 where: short stacking energy: -184.560 Base-Backbone interact. energy: -0.619 local terms energy: -180.036139 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -39.504 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -52.271 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: 369 Temperature: 1.100000 Total energy: -582.505643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.505643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.806719 (E_RNA) where: Base-Base interactions energy: -391.065 where: short stacking energy: -189.448 Base-Backbone interact. energy: -0.331 local terms energy: -191.410572 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -53.636 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: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -531.133316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.133316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.599525 (E_RNA) where: Base-Base interactions energy: -367.256 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.466 local terms energy: -163.877969 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -424.549212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.549212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.759662 (E_RNA) where: Base-Base interactions energy: -258.039 where: short stacking energy: -141.555 Base-Backbone interact. energy: 1.685 local terms energy: -168.405266 where: bonds (distance) C4'-P energy: -33.795 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -452.228902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.228902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.496867 (E_RNA) where: Base-Base interactions energy: -299.360 where: short stacking energy: -150.586 Base-Backbone interact. energy: 1.148 local terms energy: -154.285436 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -355.704699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.704699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.937482 (E_RNA) where: Base-Base interactions energy: -201.400 where: short stacking energy: -92.805 Base-Backbone interact. energy: -1.523 local terms energy: -153.014224 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -17.305 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -337.010036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.010036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.211424 (E_RNA) where: Base-Base interactions energy: -195.551 where: short stacking energy: -100.115 Base-Backbone interact. energy: -1.036 local terms energy: -140.624583 where: bonds (distance) C4'-P energy: -36.146 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -15.444 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: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -689.927472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.927472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.131084 (E_RNA) where: Base-Base interactions energy: -468.446 where: short stacking energy: -236.525 Base-Backbone interact. energy: -0.146 local terms energy: -221.538862 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -68.486 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: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -668.856238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.856238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.120359 (E_RNA) where: Base-Base interactions energy: -449.552 where: short stacking energy: -212.157 Base-Backbone interact. energy: -0.436 local terms energy: -219.132279 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -62.394 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: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -591.215545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.215545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.222291 (E_RNA) where: Base-Base interactions energy: -399.657 where: short stacking energy: -188.095 Base-Backbone interact. energy: -1.338 local terms energy: -190.227471 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -591.820841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.820841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.333610 (E_RNA) where: Base-Base interactions energy: -406.731 where: short stacking energy: -192.768 Base-Backbone interact. energy: -1.938 local terms energy: -183.664893 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -48.659 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: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -573.372635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.372635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.412264 (E_RNA) where: Base-Base interactions energy: -388.655 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.779 local terms energy: -183.977693 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -563.430735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.430735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.461226 (E_RNA) where: Base-Base interactions energy: -372.621 where: short stacking energy: -177.627 Base-Backbone interact. energy: 1.283 local terms energy: -192.122786 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -46.211 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: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -468.505444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.505444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.609105 (E_RNA) where: Base-Base interactions energy: -306.447 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.592 local terms energy: -161.570160 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -31.830 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: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -410.886258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.886258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.936039 (E_RNA) where: Base-Base interactions energy: -253.106 where: short stacking energy: -131.869 Base-Backbone interact. energy: -1.960 local terms energy: -155.869702 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -33.733 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: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -335.417620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.417620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.657587 (E_RNA) where: Base-Base interactions energy: -192.097 where: short stacking energy: -101.353 Base-Backbone interact. energy: 0.685 local terms energy: -144.245727 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -333.552050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.552050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.753973 (E_RNA) where: Base-Base interactions energy: -207.723 where: short stacking energy: -114.353 Base-Backbone interact. energy: 0.005 local terms energy: -126.036034 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -693.640136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.640136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.815355 (E_RNA) where: Base-Base interactions energy: -466.779 where: short stacking energy: -224.717 Base-Backbone interact. energy: -0.630 local terms energy: -226.407313 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -71.595 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -671.189785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.189785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.372312 (E_RNA) where: Base-Base interactions energy: -443.361 where: short stacking energy: -213.389 Base-Backbone interact. energy: 0.535 local terms energy: -228.546367 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -62.790 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: 371 Temperature: 1.000000 Total energy: -585.803864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.803864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.843784 (E_RNA) where: Base-Base interactions energy: -392.545 where: short stacking energy: -182.631 Base-Backbone interact. energy: -0.068 local terms energy: -193.229952 where: bonds (distance) C4'-P energy: -36.691 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -49.379 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: 371 Temperature: 1.050000 Total energy: -581.753580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.753580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.054240 (E_RNA) where: Base-Base interactions energy: -392.464 where: short stacking energy: -164.566 Base-Backbone interact. energy: 1.834 local terms energy: -191.425163 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -43.520 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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -558.048424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.048424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.917308 (E_RNA) where: Base-Base interactions energy: -377.857 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.253 local terms energy: -180.806784 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -38.324 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: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -540.599077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.599077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.611078 (E_RNA) where: Base-Base interactions energy: -368.650 where: short stacking energy: -158.005 Base-Backbone interact. energy: -1.321 local terms energy: -170.640791 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -39.534 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: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -465.879811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.879811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.226504 (E_RNA) where: Base-Base interactions energy: -309.839 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.720 local terms energy: -155.667518 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -386.537895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.537895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.961325 (E_RNA) where: Base-Base interactions energy: -234.735 where: short stacking energy: -116.652 Base-Backbone interact. energy: -0.228 local terms energy: -151.998597 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -24.733 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: 371 Temperature: 1.300000 Total energy: -334.891238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.891238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.984178 (E_RNA) where: Base-Base interactions energy: -186.210 where: short stacking energy: -83.888 Base-Backbone interact. energy: -1.440 local terms energy: -147.333748 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -37.860 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -337.955793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.955793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.329467 (E_RNA) where: Base-Base interactions energy: -204.800 where: short stacking energy: -107.845 Base-Backbone interact. energy: -0.518 local terms energy: -133.011698 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -16.889 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: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -703.395177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.395177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.673439 (E_RNA) where: Base-Base interactions energy: -478.301 where: short stacking energy: -223.076 Base-Backbone interact. energy: -0.930 local terms energy: -224.441684 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -65.164 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -657.263164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.263164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.450800 (E_RNA) where: Base-Base interactions energy: -435.130 where: short stacking energy: -222.013 Base-Backbone interact. energy: -1.789 local terms energy: -220.532026 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -64.227 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: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -608.349931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.349931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.422591 (E_RNA) where: Base-Base interactions energy: -410.060 where: short stacking energy: -191.485 Base-Backbone interact. energy: -0.950 local terms energy: -197.412552 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -585.576361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.576361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.174633 (E_RNA) where: Base-Base interactions energy: -396.452 where: short stacking energy: -187.702 Base-Backbone interact. energy: -0.770 local terms energy: -188.953084 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -52.120 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: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -571.916258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.916258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.031342 (E_RNA) where: Base-Base interactions energy: -404.185 where: short stacking energy: -186.942 Base-Backbone interact. energy: -0.404 local terms energy: -167.442505 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -40.250 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: 372 Temperature: 1.150000 Total energy: -526.755421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.755421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.852731 (E_RNA) where: Base-Base interactions energy: -338.305 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.095 local terms energy: -188.452986 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -38.951 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: 372 Temperature: 1.200000 Total energy: -471.278034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.278034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.410791 (E_RNA) where: Base-Base interactions energy: -299.662 where: short stacking energy: -149.913 Base-Backbone interact. energy: -0.956 local terms energy: -170.793133 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -39.179 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: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -393.393593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.393593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.418254 (E_RNA) where: Base-Base interactions energy: -254.043 where: short stacking energy: -111.241 Base-Backbone interact. energy: -0.420 local terms energy: -138.954361 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -20.834 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: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -379.156169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.156169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.653626 (E_RNA) where: Base-Base interactions energy: -231.711 where: short stacking energy: -123.230 Base-Backbone interact. energy: -0.649 local terms energy: -147.294326 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -322.024671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.024671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.640203 (E_RNA) where: Base-Base interactions energy: -198.762 where: short stacking energy: -98.851 Base-Backbone interact. energy: 5.588 local terms energy: -130.467160 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -702.432033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.432033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.460584 (E_RNA) where: Base-Base interactions energy: -474.947 where: short stacking energy: -226.963 Base-Backbone interact. energy: -0.219 local terms energy: -227.294081 where: bonds (distance) C4'-P energy: -41.666 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -50.827 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -65.750 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -666.936395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.936395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.019744 (E_RNA) where: Base-Base interactions energy: -443.839 where: short stacking energy: -211.012 Base-Backbone interact. energy: 1.694 local terms energy: -224.874364 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -60.454 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: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -595.766895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.766895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.769993 (E_RNA) where: Base-Base interactions energy: -394.106 where: short stacking energy: -185.271 Base-Backbone interact. energy: -0.857 local terms energy: -200.806911 where: bonds (distance) C4'-P energy: -42.969 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -43.966 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: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -585.393689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.393689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.466241 (E_RNA) where: Base-Base interactions energy: -394.158 where: short stacking energy: -182.841 Base-Backbone interact. energy: -0.446 local terms energy: -190.861940 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -48.069 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -548.505992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.505992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.829311 (E_RNA) where: Base-Base interactions energy: -378.700 where: short stacking energy: -156.500 Base-Backbone interact. energy: -1.379 local terms energy: -168.751193 where: bonds (distance) C4'-P energy: -42.492 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -36.161 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: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -518.408633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.408633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.539430 (E_RNA) where: Base-Base interactions energy: -351.111 where: short stacking energy: -171.566 Base-Backbone interact. energy: 2.975 local terms energy: -170.403329 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -34.964 flat angles C4'-P-C4' energy: -38.196 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -450.148245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.148245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.218089 (E_RNA) where: Base-Base interactions energy: -285.620 where: short stacking energy: -139.198 Base-Backbone interact. energy: 0.031 local terms energy: -164.628994 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -389.557497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.557497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.620383 (E_RNA) where: Base-Base interactions energy: -234.428 where: short stacking energy: -121.475 Base-Backbone interact. energy: -0.649 local terms energy: -154.543434 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -27.550 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -365.096821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.096821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.210546 (E_RNA) where: Base-Base interactions energy: -206.810 where: short stacking energy: -114.189 Base-Backbone interact. energy: -0.558 local terms energy: -157.842183 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -338.422005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.422005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.926729 (E_RNA) where: Base-Base interactions energy: -212.787 where: short stacking energy: -113.241 Base-Backbone interact. energy: -0.244 local terms energy: -125.895716 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -22.151 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: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -696.906157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.906157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.059028 (E_RNA) where: Base-Base interactions energy: -470.102 where: short stacking energy: -236.177 Base-Backbone interact. energy: 0.480 local terms energy: -227.437195 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -66.533 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -675.852965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.852965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.916087 (E_RNA) where: Base-Base interactions energy: -460.854 where: short stacking energy: -227.966 Base-Backbone interact. energy: 0.048 local terms energy: -215.110619 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -68.769 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: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -590.362539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.362539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.549725 (E_RNA) where: Base-Base interactions energy: -388.588 where: short stacking energy: -186.238 Base-Backbone interact. energy: -1.060 local terms energy: -200.902361 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -55.211 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -580.834167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.834167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.906843 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.134 local terms energy: -188.685745 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -557.777333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.777333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.029427 (E_RNA) where: Base-Base interactions energy: -371.693 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.709 local terms energy: -185.627105 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -41.692 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -39.573 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: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -568.121564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.121564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.411650 (E_RNA) where: Base-Base interactions energy: -390.842 where: short stacking energy: -186.796 Base-Backbone interact. energy: 1.823 local terms energy: -179.393048 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -461.564875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.564875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.755970 (E_RNA) where: Base-Base interactions energy: -298.504 where: short stacking energy: -140.134 Base-Backbone interact. energy: -0.129 local terms energy: -163.122335 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -371.890643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.890643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.890643 (E_RNA) where: Base-Base interactions energy: -226.971 where: short stacking energy: -124.883 Base-Backbone interact. energy: -0.445 local terms energy: -144.474658 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -22.352 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: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -354.222657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.222657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.538338 (E_RNA) where: Base-Base interactions energy: -201.228 where: short stacking energy: -112.301 Base-Backbone interact. energy: -2.527 local terms energy: -150.782605 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -345.557513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.557513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.615748 (E_RNA) where: Base-Base interactions energy: -216.185 where: short stacking energy: -103.949 Base-Backbone interact. energy: 0.197 local terms energy: -129.628122 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -697.091608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.091608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.149783 (E_RNA) where: Base-Base interactions energy: -467.788 where: short stacking energy: -222.581 Base-Backbone interact. energy: -1.032 local terms energy: -228.330688 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -64.884 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -671.438607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.438607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.790910 (E_RNA) where: Base-Base interactions energy: -440.607 where: short stacking energy: -211.083 Base-Backbone interact. energy: -0.983 local terms energy: -230.201353 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -35.213 tors. eta vs tors. theta energy: -61.817 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -630.034650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.034650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.485105 (E_RNA) where: Base-Base interactions energy: -421.617 where: short stacking energy: -205.557 Base-Backbone interact. energy: -0.371 local terms energy: -208.496546 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -37.991 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -52.976 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -571.418283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.418283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.424030 (E_RNA) where: Base-Base interactions energy: -396.760 where: short stacking energy: -181.441 Base-Backbone interact. energy: 0.282 local terms energy: -174.945450 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -49.365 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: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -565.452620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.452620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.553450 (E_RNA) where: Base-Base interactions energy: -377.940 where: short stacking energy: -160.913 Base-Backbone interact. energy: -1.091 local terms energy: -186.522281 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -38.495 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: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -579.370041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.370041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.014480 (E_RNA) where: Base-Base interactions energy: -389.053 where: short stacking energy: -191.062 Base-Backbone interact. energy: 0.976 local terms energy: -191.937750 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -460.633938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.633938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.673784 (E_RNA) where: Base-Base interactions energy: -298.975 where: short stacking energy: -140.234 Base-Backbone interact. energy: 1.812 local terms energy: -163.510197 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -28.071 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: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -374.506544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.506544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.531267 (E_RNA) where: Base-Base interactions energy: -215.710 where: short stacking energy: -114.559 Base-Backbone interact. energy: -0.300 local terms energy: -158.521671 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -23.268 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: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -351.725462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.725462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.781791 (E_RNA) where: Base-Base interactions energy: -205.735 where: short stacking energy: -96.433 Base-Backbone interact. energy: -0.635 local terms energy: -145.411408 where: bonds (distance) C4'-P energy: -37.665 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -22.126 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: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -330.495742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.495742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.614362 (E_RNA) where: Base-Base interactions energy: -209.651 where: short stacking energy: -98.191 Base-Backbone interact. energy: 0.326 local terms energy: -121.289185 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -7.896 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: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -696.170961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.170961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.208403 (E_RNA) where: Base-Base interactions energy: -470.596 where: short stacking energy: -226.884 Base-Backbone interact. energy: 0.184 local terms energy: -225.796102 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -65.755 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -673.615360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.615360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.671081 (E_RNA) where: Base-Base interactions energy: -443.748 where: short stacking energy: -216.491 Base-Backbone interact. energy: -0.664 local terms energy: -229.258995 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -38.821 tors. eta vs tors. theta energy: -62.118 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -618.473506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.473506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.565257 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -194.660 Base-Backbone interact. energy: -0.499 local terms energy: -200.330205 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -565.096762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.096762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.381525 (E_RNA) where: Base-Base interactions energy: -378.200 where: short stacking energy: -170.845 Base-Backbone interact. energy: 0.232 local terms energy: -187.413572 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -555.432163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.432163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.445236 (E_RNA) where: Base-Base interactions energy: -380.500 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.693 local terms energy: -174.251673 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -35.110 flat angles C4'-P-C4' energy: -38.985 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -42.497 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: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -535.359863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.359863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.462385 (E_RNA) where: Base-Base interactions energy: -366.859 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.541 local terms energy: -168.062951 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -39.408 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: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -474.516636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.516636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.664525 (E_RNA) where: Base-Base interactions energy: -320.102 where: short stacking energy: -144.738 Base-Backbone interact. energy: -0.725 local terms energy: -153.837733 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -390.466179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.466179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.529640 (E_RNA) where: Base-Base interactions energy: -236.472 where: short stacking energy: -128.150 Base-Backbone interact. energy: 1.888 local terms energy: -155.946030 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -329.798426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.798426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.876567 (E_RNA) where: Base-Base interactions energy: -196.649 where: short stacking energy: -99.010 Base-Backbone interact. energy: 0.470 local terms energy: -133.696721 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -16.879 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: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -341.256808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.256808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.264103 (E_RNA) where: Base-Base interactions energy: -201.448 where: short stacking energy: -102.405 Base-Backbone interact. energy: -0.258 local terms energy: -139.558514 where: bonds (distance) C4'-P energy: -41.375 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -21.704 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: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -695.606677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.606677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.863028 (E_RNA) where: Base-Base interactions energy: -462.423 where: short stacking energy: -231.194 Base-Backbone interact. energy: -0.818 local terms energy: -232.622449 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -66.730 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -680.413841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.413841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.413841 (E_RNA) where: Base-Base interactions energy: -456.397 where: short stacking energy: -223.190 Base-Backbone interact. energy: -0.329 local terms energy: -223.687905 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -35.146 tors. eta vs tors. theta energy: -66.803 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -608.504912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.504912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.696115 (E_RNA) where: Base-Base interactions energy: -401.653 where: short stacking energy: -199.427 Base-Backbone interact. energy: -0.121 local terms energy: -206.922237 where: bonds (distance) C4'-P energy: -43.518 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -616.393217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.393217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.924020 (E_RNA) where: Base-Base interactions energy: -414.419 where: short stacking energy: -192.567 Base-Backbone interact. energy: 3.010 local terms energy: -205.515181 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -52.783 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: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -554.647069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.647069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.858027 (E_RNA) where: Base-Base interactions energy: -368.280 where: short stacking energy: -181.326 Base-Backbone interact. energy: -0.180 local terms energy: -186.398147 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -35.834 tors. eta vs tors. theta energy: -41.009 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: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -533.444901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.444901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.520521 (E_RNA) where: Base-Base interactions energy: -372.796 where: short stacking energy: -173.500 Base-Backbone interact. energy: 0.861 local terms energy: -161.584750 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -39.885 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: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -466.803951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.803951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.069442 (E_RNA) where: Base-Base interactions energy: -294.463 where: short stacking energy: -142.613 Base-Backbone interact. energy: -0.618 local terms energy: -171.988734 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -357.134395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.134395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.210234 (E_RNA) where: Base-Base interactions energy: -199.749 where: short stacking energy: -102.817 Base-Backbone interact. energy: -0.303 local terms energy: -157.157834 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -351.253068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.253068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.422530 (E_RNA) where: Base-Base interactions energy: -216.807 where: short stacking energy: -119.028 Base-Backbone interact. energy: 1.420 local terms energy: -136.035362 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -372.163362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.163362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.211518 (E_RNA) where: Base-Base interactions energy: -228.674 where: short stacking energy: -103.370 Base-Backbone interact. energy: -0.579 local terms energy: -142.958021 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -15.844 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: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -700.483713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.483713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.663811 (E_RNA) where: Base-Base interactions energy: -477.039 where: short stacking energy: -227.492 Base-Backbone interact. energy: -0.186 local terms energy: -223.438987 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -68.063 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -687.324322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.324322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.396873 (E_RNA) where: Base-Base interactions energy: -466.585 where: short stacking energy: -227.082 Base-Backbone interact. energy: -1.239 local terms energy: -219.573492 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -61.484 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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -607.966965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.966965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.165306 (E_RNA) where: Base-Base interactions energy: -410.188 where: short stacking energy: -194.217 Base-Backbone interact. energy: -0.617 local terms energy: -197.360182 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -45.374 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -49.335 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: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -610.936401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.936401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.116756 (E_RNA) where: Base-Base interactions energy: -420.952 where: short stacking energy: -205.019 Base-Backbone interact. energy: 1.149 local terms energy: -191.314306 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -576.264436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.264436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.316387 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.831 local terms energy: -179.288812 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -53.146 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -576.800392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.800392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.176312 (E_RNA) where: Base-Base interactions energy: -385.397 where: short stacking energy: -167.566 Base-Backbone interact. energy: 0.146 local terms energy: -191.925439 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -49.218 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: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -453.908890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.908890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.031469 (E_RNA) where: Base-Base interactions energy: -285.774 where: short stacking energy: -129.444 Base-Backbone interact. energy: -1.626 local terms energy: -166.631745 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -361.180211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.180211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.315589 (E_RNA) where: Base-Base interactions energy: -221.056 where: short stacking energy: -119.084 Base-Backbone interact. energy: 0.031 local terms energy: -140.290314 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -17.179 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: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -411.760572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.760572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.777230 (E_RNA) where: Base-Base interactions energy: -260.055 where: short stacking energy: -138.723 Base-Backbone interact. energy: 2.881 local terms energy: -154.603512 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -29.940 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: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -351.565440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.565440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.890520 (E_RNA) where: Base-Base interactions energy: -200.670 where: short stacking energy: -87.561 Base-Backbone interact. energy: -0.779 local terms energy: -150.442022 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -13.049 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: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -689.061259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.061259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.111760 (E_RNA) where: Base-Base interactions energy: -469.663 where: short stacking energy: -227.274 Base-Backbone interact. energy: 0.076 local terms energy: -219.524882 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -65.479 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: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -678.592810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.592810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.671309 (E_RNA) where: Base-Base interactions energy: -451.161 where: short stacking energy: -227.923 Base-Backbone interact. energy: 0.297 local terms energy: -227.807098 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -68.598 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -621.480136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.480136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.807851 (E_RNA) where: Base-Base interactions energy: -420.738 where: short stacking energy: -182.967 Base-Backbone interact. energy: -1.280 local terms energy: -199.789677 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -45.098 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: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -590.752795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.752795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.883995 (E_RNA) where: Base-Base interactions energy: -396.509 where: short stacking energy: -185.954 Base-Backbone interact. energy: -0.557 local terms energy: -193.817787 where: bonds (distance) C4'-P energy: -36.393 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -37.385 flat angles P-C4'-P energy: -28.975 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -588.391196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.391196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.565093 (E_RNA) where: Base-Base interactions energy: -410.669 where: short stacking energy: -202.327 Base-Backbone interact. energy: 0.373 local terms energy: -178.269002 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -53.531 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -567.369407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.369407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.994582 (E_RNA) where: Base-Base interactions energy: -374.097 where: short stacking energy: -163.432 Base-Backbone interact. energy: 1.699 local terms energy: -196.597061 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -435.566662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.566662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.906865 (E_RNA) where: Base-Base interactions energy: -263.341 where: short stacking energy: -130.869 Base-Backbone interact. energy: -0.515 local terms energy: -172.051180 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -33.991 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: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -352.637220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.637220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.691466 (E_RNA) where: Base-Base interactions energy: -209.408 where: short stacking energy: -90.445 Base-Backbone interact. energy: 2.991 local terms energy: -146.274682 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -44.307 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -12.268 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: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -355.377062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.377062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.876064 (E_RNA) where: Base-Base interactions energy: -202.041 where: short stacking energy: -123.856 Base-Backbone interact. energy: -0.061 local terms energy: -153.774340 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -34.277 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: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -321.840040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.840040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.158139 (E_RNA) where: Base-Base interactions energy: -177.454 where: short stacking energy: -92.040 Base-Backbone interact. energy: -0.619 local terms energy: -144.085878 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -16.146 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: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -694.152255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.152255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.489684 (E_RNA) where: Base-Base interactions energy: -468.675 where: short stacking energy: -233.102 Base-Backbone interact. energy: -0.287 local terms energy: -225.527844 where: bonds (distance) C4'-P energy: -41.347 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -48.582 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -66.362 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -691.191706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.191706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.303323 (E_RNA) where: Base-Base interactions energy: -470.060 where: short stacking energy: -227.544 Base-Backbone interact. energy: -0.380 local terms energy: -220.862997 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -70.422 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: 380 Temperature: 1.000000 Total energy: -616.719765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.719765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.019978 (E_RNA) where: Base-Base interactions energy: -414.580 where: short stacking energy: -192.107 Base-Backbone interact. energy: -1.066 local terms energy: -201.373898 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -596.563998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.563998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.799006 (E_RNA) where: Base-Base interactions energy: -405.989 where: short stacking energy: -191.000 Base-Backbone interact. energy: -0.589 local terms energy: -190.220181 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -575.672767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.758530 (E_RNA) where: Base-Base interactions energy: -388.715 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.514 local terms energy: -186.529886 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -43.160 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -546.785540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.785540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.212426 (E_RNA) where: Base-Base interactions energy: -378.686 where: short stacking energy: -172.207 Base-Backbone interact. energy: -0.468 local terms energy: -168.057851 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -435.689046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.689046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.689046 (E_RNA) where: Base-Base interactions energy: -280.411 where: short stacking energy: -142.044 Base-Backbone interact. energy: -0.925 local terms energy: -154.352390 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -32.199 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: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -381.393113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.393113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.419579 (E_RNA) where: Base-Base interactions energy: -218.495 where: short stacking energy: -108.861 Base-Backbone interact. energy: -2.244 local terms energy: -160.680449 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -27.607 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: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -391.727521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.727521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.303452 (E_RNA) where: Base-Base interactions energy: -225.941 where: short stacking energy: -128.804 Base-Backbone interact. energy: -0.193 local terms energy: -166.170185 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -33.969 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: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -327.345226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.345226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.596416 (E_RNA) where: Base-Base interactions energy: -200.243 where: short stacking energy: -90.420 Base-Backbone interact. energy: -0.805 local terms energy: -126.548304 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -9.381 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: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -703.030430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.030430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.159743 (E_RNA) where: Base-Base interactions energy: -479.907 where: short stacking energy: -219.101 Base-Backbone interact. energy: 0.173 local terms energy: -223.425996 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -65.025 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -666.762955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.762955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.856589 (E_RNA) where: Base-Base interactions energy: -444.420 where: short stacking energy: -221.936 Base-Backbone interact. energy: -0.216 local terms energy: -222.220662 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -67.723 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -611.624451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.624451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.180691 (E_RNA) where: Base-Base interactions energy: -406.093 where: short stacking energy: -191.754 Base-Backbone interact. energy: -0.956 local terms energy: -205.131866 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -588.226749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.226749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.233373 (E_RNA) where: Base-Base interactions energy: -398.691 where: short stacking energy: -189.231 Base-Backbone interact. energy: -0.407 local terms energy: -189.135381 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -575.417708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.417708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.020843 (E_RNA) where: Base-Base interactions energy: -389.183 where: short stacking energy: -182.727 Base-Backbone interact. energy: -0.538 local terms energy: -186.299991 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -53.595 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: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -532.478334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.478334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.579629 (E_RNA) where: Base-Base interactions energy: -360.223 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.252 local terms energy: -172.104565 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -427.152392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.152392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.215226 (E_RNA) where: Base-Base interactions energy: -263.784 where: short stacking energy: -130.020 Base-Backbone interact. energy: 0.140 local terms energy: -163.571040 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -25.218 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: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -381.781072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.781072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.817861 (E_RNA) where: Base-Base interactions energy: -231.739 where: short stacking energy: -109.167 Base-Backbone interact. energy: -0.028 local terms energy: -150.050872 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -23.035 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: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -358.181061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.181061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.346527 (E_RNA) where: Base-Base interactions energy: -223.683 where: short stacking energy: -119.256 Base-Backbone interact. energy: -0.382 local terms energy: -134.280755 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -21.957 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: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -340.116462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.116462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.179659 (E_RNA) where: Base-Base interactions energy: -201.172 where: short stacking energy: -97.254 Base-Backbone interact. energy: -0.678 local terms energy: -138.329447 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -15.664 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: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -705.062454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.062454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.396392 (E_RNA) where: Base-Base interactions energy: -477.611 where: short stacking energy: -229.483 Base-Backbone interact. energy: -0.880 local terms energy: -226.904811 where: bonds (distance) C4'-P energy: -36.209 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -68.563 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: 2, replica: 5 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -688.974810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.974810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.995305 (E_RNA) where: Base-Base interactions energy: -461.962 where: short stacking energy: -225.440 Base-Backbone interact. energy: -0.260 local terms energy: -226.772938 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -44.812 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -64.839 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: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -605.752647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.752647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.973176 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -196.876 Base-Backbone interact. energy: -1.388 local terms energy: -194.327684 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -573.776188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.776188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.854292 (E_RNA) where: Base-Base interactions energy: -384.338 where: short stacking energy: -174.664 Base-Backbone interact. energy: -0.588 local terms energy: -188.929007 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -570.721030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.721030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.846808 (E_RNA) where: Base-Base interactions energy: -382.745 where: short stacking energy: -175.402 Base-Backbone interact. energy: -0.616 local terms energy: -187.485953 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -559.999212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.999212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.222436 (E_RNA) where: Base-Base interactions energy: -385.346 where: short stacking energy: -174.645 Base-Backbone interact. energy: -0.227 local terms energy: -174.649543 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -43.435 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: 382 Temperature: 1.200000 Total energy: -463.197350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.197350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.226085 (E_RNA) where: Base-Base interactions energy: -287.968 where: short stacking energy: -145.367 Base-Backbone interact. energy: -0.440 local terms energy: -174.818505 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -35.857 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: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -391.151928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.151928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.306856 (E_RNA) where: Base-Base interactions energy: -232.824 where: short stacking energy: -115.858 Base-Backbone interact. energy: -1.376 local terms energy: -157.107050 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -16.769 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: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -362.449800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.449800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.631372 (E_RNA) where: Base-Base interactions energy: -216.291 where: short stacking energy: -110.123 Base-Backbone interact. energy: 0.341 local terms energy: -146.681480 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -35.102 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: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -352.219702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.219702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.457457 (E_RNA) where: Base-Base interactions energy: -229.941 where: short stacking energy: -118.449 Base-Backbone interact. energy: -0.084 local terms energy: -122.431904 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -19.809 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: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -695.012274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.012274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.036869 (E_RNA) where: Base-Base interactions energy: -465.380 where: short stacking energy: -214.216 Base-Backbone interact. energy: 2.226 local terms energy: -231.882670 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -68.064 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -685.202636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.202636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.468957 (E_RNA) where: Base-Base interactions energy: -463.135 where: short stacking energy: -232.708 Base-Backbone interact. energy: -0.161 local terms energy: -222.172926 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -67.783 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -591.738054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.738054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.897474 (E_RNA) where: Base-Base interactions energy: -405.184 where: short stacking energy: -183.439 Base-Backbone interact. energy: 1.266 local terms energy: -187.978984 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -43.901 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: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -606.521854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.521854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.753159 (E_RNA) where: Base-Base interactions energy: -402.144 where: short stacking energy: -180.306 Base-Backbone interact. energy: -1.450 local terms energy: -203.159494 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -44.473 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -568.959501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.959501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.999350 (E_RNA) where: Base-Base interactions energy: -396.688 where: short stacking energy: -172.400 Base-Backbone interact. energy: -1.045 local terms energy: -171.265618 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -37.490 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -551.949762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.949762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.905871 (E_RNA) where: Base-Base interactions energy: -377.580 where: short stacking energy: -168.835 Base-Backbone interact. energy: 3.650 local terms energy: -178.976041 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -467.314305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.314305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.600190 (E_RNA) where: Base-Base interactions energy: -303.594 where: short stacking energy: -133.540 Base-Backbone interact. energy: -1.690 local terms energy: -162.316089 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -352.907333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.907333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.100969 (E_RNA) where: Base-Base interactions energy: -226.054 where: short stacking energy: -118.606 Base-Backbone interact. energy: -0.264 local terms energy: -126.782837 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -23.374 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: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -356.436005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.436005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.706484 (E_RNA) where: Base-Base interactions energy: -224.034 where: short stacking energy: -115.790 Base-Backbone interact. energy: -0.744 local terms energy: -131.928600 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -21.435 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: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -345.254756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.254756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.337597 (E_RNA) where: Base-Base interactions energy: -206.520 where: short stacking energy: -84.335 Base-Backbone interact. energy: -0.070 local terms energy: -138.747280 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -16.825 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: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -706.221903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.221903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.342844 (E_RNA) where: Base-Base interactions energy: -476.904 where: short stacking energy: -233.184 Base-Backbone interact. energy: -0.148 local terms energy: -229.291323 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -30.503 tors. eta vs tors. theta energy: -71.512 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: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -680.818583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.818583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.905758 (E_RNA) where: Base-Base interactions energy: -447.359 where: short stacking energy: -220.164 Base-Backbone interact. energy: -0.171 local terms energy: -233.375831 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -65.826 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -600.259237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.259237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.400304 (E_RNA) where: Base-Base interactions energy: -403.216 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.135 local terms energy: -197.049311 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -592.439980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.439980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.549249 (E_RNA) where: Base-Base interactions energy: -397.826 where: short stacking energy: -182.360 Base-Backbone interact. energy: 0.014 local terms energy: -194.737437 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -45.048 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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -571.986563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.986563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.999368 (E_RNA) where: Base-Base interactions energy: -385.943 where: short stacking energy: -171.662 Base-Backbone interact. energy: -2.309 local terms energy: -183.747278 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -36.496 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: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -511.525489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.525489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.527163 (E_RNA) where: Base-Base interactions energy: -339.312 where: short stacking energy: -155.309 Base-Backbone interact. energy: -1.024 local terms energy: -171.190723 where: bonds (distance) C4'-P energy: -30.678 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -38.953 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: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -472.988106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.988106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.397034 (E_RNA) where: Base-Base interactions energy: -300.792 where: short stacking energy: -149.074 Base-Backbone interact. energy: -0.374 local terms energy: -172.231708 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -379.862370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.862370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.114885 (E_RNA) where: Base-Base interactions energy: -220.923 where: short stacking energy: -120.842 Base-Backbone interact. energy: -0.501 local terms energy: -158.690197 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -27.746 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: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -376.555318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.555318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.599885 (E_RNA) where: Base-Base interactions energy: -212.086 where: short stacking energy: -112.722 Base-Backbone interact. energy: -0.435 local terms energy: -164.078649 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -27.772 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -326.425737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.425737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.552776 (E_RNA) where: Base-Base interactions energy: -188.948 where: short stacking energy: -94.040 Base-Backbone interact. energy: -0.001 local terms energy: -137.603597 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -24.967 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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -692.957041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.957041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.049320 (E_RNA) where: Base-Base interactions energy: -470.836 where: short stacking energy: -234.352 Base-Backbone interact. energy: -0.737 local terms energy: -221.475567 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -67.903 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: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -670.198810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.198810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.394695 (E_RNA) where: Base-Base interactions energy: -448.058 where: short stacking energy: -226.156 Base-Backbone interact. energy: 0.598 local terms energy: -222.934211 where: bonds (distance) C4'-P energy: -39.125 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -65.205 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -583.261403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.261403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414082 (E_RNA) where: Base-Base interactions energy: -393.782 where: short stacking energy: -187.827 Base-Backbone interact. energy: -0.223 local terms energy: -189.409361 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -37.787 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -606.238211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.238211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.403447 (E_RNA) where: Base-Base interactions energy: -407.409 where: short stacking energy: -187.621 Base-Backbone interact. energy: -0.624 local terms energy: -198.370179 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -49.296 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: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -570.470183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.470183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.845267 (E_RNA) where: Base-Base interactions energy: -403.657 where: short stacking energy: -180.059 Base-Backbone interact. energy: 1.739 local terms energy: -168.927133 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -515.618531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.618531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.759360 (E_RNA) where: Base-Base interactions energy: -338.326 where: short stacking energy: -161.148 Base-Backbone interact. energy: -0.629 local terms energy: -176.804630 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -417.464801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.464801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.804012 (E_RNA) where: Base-Base interactions energy: -256.078 where: short stacking energy: -114.638 Base-Backbone interact. energy: -0.843 local terms energy: -160.883269 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -22.369 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: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -385.215005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.215005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.285804 (E_RNA) where: Base-Base interactions energy: -236.294 where: short stacking energy: -127.266 Base-Backbone interact. energy: -1.796 local terms energy: -147.196275 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -35.631 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: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -355.494733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.494733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.780501 (E_RNA) where: Base-Base interactions energy: -214.784 where: short stacking energy: -104.304 Base-Backbone interact. energy: -1.124 local terms energy: -139.872622 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -364.130674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.130674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.229336 (E_RNA) where: Base-Base interactions energy: -224.400 where: short stacking energy: -126.309 Base-Backbone interact. energy: -0.213 local terms energy: -139.616776 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -21.907 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: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -694.263677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.263677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.344332 (E_RNA) where: Base-Base interactions energy: -475.343 where: short stacking energy: -232.056 Base-Backbone interact. energy: -0.450 local terms energy: -218.551618 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -65.898 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -670.914580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.914580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.914580 (E_RNA) where: Base-Base interactions energy: -460.197 where: short stacking energy: -215.452 Base-Backbone interact. energy: 0.745 local terms energy: -211.462821 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -58.809 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -604.946438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.946438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.248078 (E_RNA) where: Base-Base interactions energy: -406.381 where: short stacking energy: -187.926 Base-Backbone interact. energy: -2.529 local terms energy: -196.338696 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -53.603 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -590.540173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.540173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.171358 (E_RNA) where: Base-Base interactions energy: -392.724 where: short stacking energy: -184.968 Base-Backbone interact. energy: -0.539 local terms energy: -197.908499 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -36.791 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -56.095 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -563.275030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.275030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.657784 (E_RNA) where: Base-Base interactions energy: -390.642 where: short stacking energy: -174.328 Base-Backbone interact. energy: -0.227 local terms energy: -172.788753 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -34.518 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: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -508.271746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.271746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.346358 (E_RNA) where: Base-Base interactions energy: -350.876 where: short stacking energy: -156.111 Base-Backbone interact. energy: 1.094 local terms energy: -158.563773 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -40.695 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: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -401.571877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.571877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.790394 (E_RNA) where: Base-Base interactions energy: -230.843 where: short stacking energy: -118.314 Base-Backbone interact. energy: -0.444 local terms energy: -170.504171 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -384.589583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.589583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.029218 (E_RNA) where: Base-Base interactions energy: -214.347 where: short stacking energy: -123.197 Base-Backbone interact. energy: 0.170 local terms energy: -170.851924 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -35.730 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: 386 Temperature: 1.300000 Total energy: -354.003169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.003169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.224621 (E_RNA) where: Base-Base interactions energy: -221.542 where: short stacking energy: -108.710 Base-Backbone interact. energy: -0.561 local terms energy: -132.122473 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -10.440 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -341.817001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.817001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.023203 (E_RNA) where: Base-Base interactions energy: -204.642 where: short stacking energy: -96.234 Base-Backbone interact. energy: 0.232 local terms energy: -137.612539 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -689.763867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.763867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.065601 (E_RNA) where: Base-Base interactions energy: -464.508 where: short stacking energy: -225.199 Base-Backbone interact. energy: -0.425 local terms energy: -225.132757 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -48.757 flat angles P-C4'-P energy: -35.970 tors. eta vs tors. theta energy: -65.981 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: 387 Temperature: 0.950000 Total energy: -677.538666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.538666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.712267 (E_RNA) where: Base-Base interactions energy: -465.049 where: short stacking energy: -225.051 Base-Backbone interact. energy: -0.605 local terms energy: -212.058239 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -64.150 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: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -591.430271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.430271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.721192 (E_RNA) where: Base-Base interactions energy: -396.123 where: short stacking energy: -194.201 Base-Backbone interact. energy: -0.953 local terms energy: -194.645486 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -590.527506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.527506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.540198 (E_RNA) where: Base-Base interactions energy: -406.512 where: short stacking energy: -183.373 Base-Backbone interact. energy: -0.991 local terms energy: -183.036825 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -557.522057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.522057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.871921 (E_RNA) where: Base-Base interactions energy: -368.901 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.924 local terms energy: -188.046943 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -537.448989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.448989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.639025 (E_RNA) where: Base-Base interactions energy: -371.156 where: short stacking energy: -175.039 Base-Backbone interact. energy: 2.995 local terms energy: -169.477494 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -42.569 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: 387 Temperature: 1.200000 Total energy: -430.426532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.426532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.586408 (E_RNA) where: Base-Base interactions energy: -258.668 where: short stacking energy: -139.127 Base-Backbone interact. energy: -0.245 local terms energy: -171.673581 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -32.639 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: 387 Temperature: 1.250000 Total energy: -397.644287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.644287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.696180 (E_RNA) where: Base-Base interactions energy: -227.732 where: short stacking energy: -109.539 Base-Backbone interact. energy: 0.069 local terms energy: -170.033351 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -26.061 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: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -371.594273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.594273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.715793 (E_RNA) where: Base-Base interactions energy: -226.832 where: short stacking energy: -110.887 Base-Backbone interact. energy: -1.293 local terms energy: -143.590716 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -15.071 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: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -327.916279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.916279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.082766 (E_RNA) where: Base-Base interactions energy: -198.228 where: short stacking energy: -95.095 Base-Backbone interact. energy: 2.664 local terms energy: -132.518862 where: bonds (distance) C4'-P energy: -35.213 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -11.289 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: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -696.678424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.678424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.759752 (E_RNA) where: Base-Base interactions energy: -466.488 where: short stacking energy: -233.487 Base-Backbone interact. energy: -0.290 local terms energy: -229.981624 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -69.365 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: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -658.048350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.048350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.833922 (E_RNA) where: Base-Base interactions energy: -445.830 where: short stacking energy: -221.823 Base-Backbone interact. energy: 1.989 local terms energy: -214.992239 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -44.909 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -61.431 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: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -603.947982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.947982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.984853 (E_RNA) where: Base-Base interactions energy: -392.680 where: short stacking energy: -186.766 Base-Backbone interact. energy: -0.483 local terms energy: -210.821940 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -52.260 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: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -586.782168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.782168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.881569 (E_RNA) where: Base-Base interactions energy: -398.427 where: short stacking energy: -191.256 Base-Backbone interact. energy: -0.337 local terms energy: -188.117095 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -601.842879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.842879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.014106 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -187.765 Base-Backbone interact. energy: -0.572 local terms energy: -191.472887 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -517.651792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.651792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.338453 (E_RNA) where: Base-Base interactions energy: -354.261 where: short stacking energy: -155.977 Base-Backbone interact. energy: 0.856 local terms energy: -164.933139 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -32.356 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: 7, replica: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -415.152734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.152734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.570682 (E_RNA) where: Base-Base interactions energy: -251.065 where: short stacking energy: -132.568 Base-Backbone interact. energy: -0.161 local terms energy: -164.344747 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -28.743 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: 388 Temperature: 1.250000 Total energy: -376.145874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.145874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.289101 (E_RNA) where: Base-Base interactions energy: -219.875 where: short stacking energy: -123.811 Base-Backbone interact. energy: -1.069 local terms energy: -155.344360 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -27.909 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: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -351.917581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.917581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.273117 (E_RNA) where: Base-Base interactions energy: -207.565 where: short stacking energy: -110.970 Base-Backbone interact. energy: -0.142 local terms energy: -144.566184 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -21.454 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: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -342.662203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.662203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.737130 (E_RNA) where: Base-Base interactions energy: -215.948 where: short stacking energy: -109.206 Base-Backbone interact. energy: 0.584 local terms energy: -127.373851 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -24.661 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: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -697.642267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.642267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.805477 (E_RNA) where: Base-Base interactions energy: -472.748 where: short stacking energy: -231.090 Base-Backbone interact. energy: -0.138 local terms energy: -224.919757 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -40.034 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -67.831 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: 389 Temperature: 0.950000 Total energy: -662.187679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.187679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.238431 (E_RNA) where: Base-Base interactions energy: -445.982 where: short stacking energy: -206.402 Base-Backbone interact. energy: -2.032 local terms energy: -214.224378 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -654.768624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.768624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.813211 (E_RNA) where: Base-Base interactions energy: -444.886 where: short stacking energy: -207.000 Base-Backbone interact. energy: -0.315 local terms energy: -209.611732 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -63.807 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: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -583.426169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.426169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.759550 (E_RNA) where: Base-Base interactions energy: -402.244 where: short stacking energy: -185.681 Base-Backbone interact. energy: -0.214 local terms energy: -181.301799 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -546.755549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.755549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.069377 (E_RNA) where: Base-Base interactions energy: -367.028 where: short stacking energy: -164.250 Base-Backbone interact. energy: 0.772 local terms energy: -180.813301 where: bonds (distance) C4'-P energy: -33.380 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -35.370 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -508.110646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.110646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.314044 (E_RNA) where: Base-Base interactions energy: -339.180 where: short stacking energy: -149.424 Base-Backbone interact. energy: -0.196 local terms energy: -168.937989 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -437.256550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.256550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.336736 (E_RNA) where: Base-Base interactions energy: -261.708 where: short stacking energy: -149.317 Base-Backbone interact. energy: 0.052 local terms energy: -175.681314 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -43.684 flat angles C4'-P-C4' energy: -36.921 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -382.730313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.730313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.063915 (E_RNA) where: Base-Base interactions energy: -227.460 where: short stacking energy: -117.728 Base-Backbone interact. energy: -0.195 local terms energy: -155.408586 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -376.173785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.173785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.195208 (E_RNA) where: Base-Base interactions energy: -224.778 where: short stacking energy: -121.579 Base-Backbone interact. energy: -0.282 local terms energy: -151.135559 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -356.495255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.495255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.546392 (E_RNA) where: Base-Base interactions energy: -205.221 where: short stacking energy: -116.415 Base-Backbone interact. energy: -0.714 local terms energy: -150.611372 where: bonds (distance) C4'-P energy: -36.975 bonds (distance) P-C4' energy: -37.988 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -26.522 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: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -700.670082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.670082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.673314 (E_RNA) where: Base-Base interactions energy: -470.586 where: short stacking energy: -232.487 Base-Backbone interact. energy: -1.150 local terms energy: -228.937919 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -68.325 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: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -655.312880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.312880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.384739 (E_RNA) where: Base-Base interactions energy: -439.086 where: short stacking energy: -216.610 Base-Backbone interact. energy: -0.646 local terms energy: -215.653304 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -40.206 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -58.235 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -641.941046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.941046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.013523 (E_RNA) where: Base-Base interactions energy: -434.787 where: short stacking energy: -210.881 Base-Backbone interact. energy: -0.407 local terms energy: -206.819817 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -59.383 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -607.414873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.414873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.688211 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.348 local terms energy: -193.805077 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -557.316236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.316236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.411585 (E_RNA) where: Base-Base interactions energy: -380.320 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.663 local terms energy: -176.429119 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -508.593437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.593437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.643051 (E_RNA) where: Base-Base interactions energy: -336.804 where: short stacking energy: -172.993 Base-Backbone interact. energy: 0.478 local terms energy: -172.316521 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -40.827 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -44.167 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: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -428.371922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.371922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.494381 (E_RNA) where: Base-Base interactions energy: -263.563 where: short stacking energy: -144.633 Base-Backbone interact. energy: 0.021 local terms energy: -164.952400 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -31.923 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: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -358.042837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.042837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.196125 (E_RNA) where: Base-Base interactions energy: -209.860 where: short stacking energy: -105.196 Base-Backbone interact. energy: 0.594 local terms energy: -148.930376 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -35.774 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -15.658 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: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -335.501362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.501362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.707721 (E_RNA) where: Base-Base interactions energy: -194.680 where: short stacking energy: -97.643 Base-Backbone interact. energy: 1.701 local terms energy: -142.729128 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -15.073 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: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -326.447416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.447416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.593802 (E_RNA) where: Base-Base interactions energy: -206.149 where: short stacking energy: -104.200 Base-Backbone interact. energy: -1.066 local terms energy: -119.378074 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -8.058 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: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -690.468690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.468690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.677722 (E_RNA) where: Base-Base interactions energy: -465.370 where: short stacking energy: -236.610 Base-Backbone interact. energy: 1.092 local terms energy: -226.399840 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -64.552 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -660.095609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.095609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.280408 (E_RNA) where: Base-Base interactions energy: -436.716 where: short stacking energy: -214.758 Base-Backbone interact. energy: -1.009 local terms energy: -222.555775 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -63.326 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: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -628.885235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.885235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.980043 (E_RNA) where: Base-Base interactions energy: -416.533 where: short stacking energy: -191.151 Base-Backbone interact. energy: 0.299 local terms energy: -212.745916 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -57.140 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: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -585.364458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.364458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.776492 (E_RNA) where: Base-Base interactions energy: -387.587 where: short stacking energy: -178.160 Base-Backbone interact. energy: -0.721 local terms energy: -197.468109 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -46.925 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: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -587.046604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.046604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.684819 (E_RNA) where: Base-Base interactions energy: -404.752 where: short stacking energy: -176.710 Base-Backbone interact. energy: -0.365 local terms energy: -182.567787 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -52.212 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: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -482.379985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.379985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.605077 (E_RNA) where: Base-Base interactions energy: -312.585 where: short stacking energy: -153.020 Base-Backbone interact. energy: -0.344 local terms energy: -169.675891 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -391.086039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.086039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.563059 (E_RNA) where: Base-Base interactions energy: -228.617 where: short stacking energy: -119.346 Base-Backbone interact. energy: 0.031 local terms energy: -162.977858 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -26.290 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: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -379.552861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.552861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.629946 (E_RNA) where: Base-Base interactions energy: -242.481 where: short stacking energy: -107.569 Base-Backbone interact. energy: -0.253 local terms energy: -136.896440 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -17.980 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: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -346.973114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.973114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.004016 (E_RNA) where: Base-Base interactions energy: -201.118 where: short stacking energy: -108.089 Base-Backbone interact. energy: -0.440 local terms energy: -145.445674 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -19.070 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: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -321.738969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.738969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.910060 (E_RNA) where: Base-Base interactions energy: -190.760 where: short stacking energy: -87.827 Base-Backbone interact. energy: 0.272 local terms energy: -131.422313 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -11.121 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: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -663.576038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.576038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.680212 (E_RNA) where: Base-Base interactions energy: -450.015 where: short stacking energy: -213.671 Base-Backbone interact. energy: -0.411 local terms energy: -213.254528 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -64.941 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: 392 Temperature: 0.950000 Total energy: -698.973676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.973676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.168460 (E_RNA) where: Base-Base interactions energy: -471.439 where: short stacking energy: -229.134 Base-Backbone interact. energy: -0.211 local terms energy: -227.518447 where: bonds (distance) C4'-P energy: -37.964 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -69.764 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: 392 Temperature: 1.000000 Total energy: -629.684189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.684189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.780691 (E_RNA) where: Base-Base interactions energy: -431.341 where: short stacking energy: -204.990 Base-Backbone interact. energy: -0.639 local terms energy: -197.800529 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -28.185 tors. eta vs tors. theta energy: -55.373 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: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -585.718732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.718732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.806581 (E_RNA) where: Base-Base interactions energy: -395.505 where: short stacking energy: -178.102 Base-Backbone interact. energy: -0.521 local terms energy: -189.780968 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -581.790853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.790853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.898344 (E_RNA) where: Base-Base interactions energy: -386.323 where: short stacking energy: -176.182 Base-Backbone interact. energy: -2.284 local terms energy: -193.291435 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -458.092710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.092710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.119109 (E_RNA) where: Base-Base interactions energy: -282.938 where: short stacking energy: -146.341 Base-Backbone interact. energy: -0.750 local terms energy: -174.431237 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -39.014 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: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -385.765416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.765416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.911464 (E_RNA) where: Base-Base interactions energy: -236.362 where: short stacking energy: -93.810 Base-Backbone interact. energy: 0.822 local terms energy: -150.372049 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -6.183 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -374.657803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.657803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.825154 (E_RNA) where: Base-Base interactions energy: -207.792 where: short stacking energy: -116.303 Base-Backbone interact. energy: -0.248 local terms energy: -166.785109 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -43.009 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -333.760155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.760155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.874593 (E_RNA) where: Base-Base interactions energy: -185.044 where: short stacking energy: -88.065 Base-Backbone interact. energy: -0.208 local terms energy: -148.621959 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -347.362345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.362345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.410484 (E_RNA) where: Base-Base interactions energy: -200.832 where: short stacking energy: -118.057 Base-Backbone interact. energy: -0.359 local terms energy: -146.219036 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -26.395 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: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -656.452015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.452015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.638055 (E_RNA) where: Base-Base interactions energy: -440.273 where: short stacking energy: -204.409 Base-Backbone interact. energy: -0.444 local terms energy: -215.921406 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -54.998 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: 393 Temperature: 0.950000 Total energy: -686.724468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.724468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.735787 (E_RNA) where: Base-Base interactions energy: -462.390 where: short stacking energy: -217.861 Base-Backbone interact. energy: -0.181 local terms energy: -224.165296 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -63.991 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: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -617.493802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.493802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.567825 (E_RNA) where: Base-Base interactions energy: -418.383 where: short stacking energy: -189.831 Base-Backbone interact. energy: -1.259 local terms energy: -197.925728 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -581.899330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.899330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.120565 (E_RNA) where: Base-Base interactions energy: -391.822 where: short stacking energy: -166.066 Base-Backbone interact. energy: 0.982 local terms energy: -191.280774 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -42.150 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -581.921021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.921021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.946263 (E_RNA) where: Base-Base interactions energy: -373.238 where: short stacking energy: -171.928 Base-Backbone interact. energy: -0.298 local terms energy: -208.410658 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -47.061 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: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -485.073910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.073910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.355349 (E_RNA) where: Base-Base interactions energy: -316.756 where: short stacking energy: -152.711 Base-Backbone interact. energy: -0.615 local terms energy: -167.983533 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -371.928381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.928381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.246303 (E_RNA) where: Base-Base interactions energy: -227.375 where: short stacking energy: -126.158 Base-Backbone interact. energy: 0.457 local terms energy: -145.327897 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -22.581 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: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -366.117151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.117151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.222088 (E_RNA) where: Base-Base interactions energy: -218.600 where: short stacking energy: -111.657 Base-Backbone interact. energy: -0.433 local terms energy: -147.189387 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -17.643 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: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -350.592068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.592068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.753109 (E_RNA) where: Base-Base interactions energy: -211.336 where: short stacking energy: -100.767 Base-Backbone interact. energy: 5.373 local terms energy: -144.789865 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -13.894 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: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -372.530242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.530242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.571440 (E_RNA) where: Base-Base interactions energy: -227.627 where: short stacking energy: -114.370 Base-Backbone interact. energy: 0.166 local terms energy: -145.110392 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -21.726 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -694.177598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.177598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.381480 (E_RNA) where: Base-Base interactions energy: -471.836 where: short stacking energy: -231.642 Base-Backbone interact. energy: -0.268 local terms energy: -222.277497 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -65.870 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -652.574767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.574767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.751925 (E_RNA) where: Base-Base interactions energy: -438.618 where: short stacking energy: -218.383 Base-Backbone interact. energy: -1.821 local terms energy: -212.313222 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -59.122 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -602.644159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.644159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.750573 (E_RNA) where: Base-Base interactions energy: -408.078 where: short stacking energy: -156.005 Base-Backbone interact. energy: -2.989 local terms energy: -191.683258 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -607.612284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.612284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.655121 (E_RNA) where: Base-Base interactions energy: -402.448 where: short stacking energy: -179.590 Base-Backbone interact. energy: -0.969 local terms energy: -204.237975 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -580.644643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.644643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.644643 (E_RNA) where: Base-Base interactions energy: -385.124 where: short stacking energy: -180.471 Base-Backbone interact. energy: 0.281 local terms energy: -195.801350 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -50.045 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: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -471.021615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.021615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.071584 (E_RNA) where: Base-Base interactions energy: -318.749 where: short stacking energy: -138.854 Base-Backbone interact. energy: -0.639 local terms energy: -151.683214 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -28.244 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: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -405.740638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.740638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.784033 (E_RNA) where: Base-Base interactions energy: -236.565 where: short stacking energy: -130.508 Base-Backbone interact. energy: 0.045 local terms energy: -169.263823 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -36.781 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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -348.869331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.869331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.042482 (E_RNA) where: Base-Base interactions energy: -218.386 where: short stacking energy: -113.668 Base-Backbone interact. energy: -1.381 local terms energy: -129.275710 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -17.402 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: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -373.037100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.037100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.384880 (E_RNA) where: Base-Base interactions energy: -243.588 where: short stacking energy: -121.191 Base-Backbone interact. energy: 2.446 local terms energy: -132.243264 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -329.916203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.916203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.250678 (E_RNA) where: Base-Base interactions energy: -182.979 where: short stacking energy: -96.697 Base-Backbone interact. energy: 0.265 local terms energy: -147.537123 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -19.166 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: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -686.298795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.298795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.298795 (E_RNA) where: Base-Base interactions energy: -457.731 where: short stacking energy: -219.820 Base-Backbone interact. energy: -0.927 local terms energy: -227.640533 where: bonds (distance) C4'-P energy: -43.350 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -64.223 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: 395 Temperature: 0.950000 Total energy: -678.952967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.952967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.132263 (E_RNA) where: Base-Base interactions energy: -461.020 where: short stacking energy: -228.990 Base-Backbone interact. energy: -0.820 local terms energy: -217.292234 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -62.773 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: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -615.285678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.285678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.689027 (E_RNA) where: Base-Base interactions energy: -412.842 where: short stacking energy: -180.213 Base-Backbone interact. energy: -0.651 local terms energy: -202.195888 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -618.845790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.845790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.170783 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -201.504 Base-Backbone interact. energy: -0.700 local terms energy: -201.154404 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -55.656 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -573.569594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.569594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.709074 (E_RNA) where: Base-Base interactions energy: -386.654 where: short stacking energy: -182.403 Base-Backbone interact. energy: -0.447 local terms energy: -186.607794 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -49.293 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: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -441.102967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.102967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.289604 (E_RNA) where: Base-Base interactions energy: -278.062 where: short stacking energy: -130.781 Base-Backbone interact. energy: -1.275 local terms energy: -161.952655 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -25.967 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -394.412800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.412800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.666422 (E_RNA) where: Base-Base interactions energy: -232.330 where: short stacking energy: -128.435 Base-Backbone interact. energy: -0.203 local terms energy: -162.134052 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -32.884 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: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -402.856833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.856833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.002918 (E_RNA) where: Base-Base interactions energy: -238.905 where: short stacking energy: -127.673 Base-Backbone interact. energy: -0.169 local terms energy: -163.928965 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -25.785 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -379.028654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.028654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.188777 (E_RNA) where: Base-Base interactions energy: -235.174 where: short stacking energy: -118.169 Base-Backbone interact. energy: 1.374 local terms energy: -145.388803 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -38.808 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -23.732 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: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -332.564734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.564734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.359199 (E_RNA) where: Base-Base interactions energy: -199.855 where: short stacking energy: -99.217 Base-Backbone interact. energy: 5.642 local terms energy: -139.146445 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -18.582 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -682.208331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.208331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.339496 (E_RNA) where: Base-Base interactions energy: -461.336 where: short stacking energy: -221.638 Base-Backbone interact. energy: 0.314 local terms energy: -221.317044 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -62.515 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: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -659.127296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.127296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.232774 (E_RNA) where: Base-Base interactions energy: -437.191 where: short stacking energy: -207.023 Base-Backbone interact. energy: -0.831 local terms energy: -221.211283 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -56.144 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: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -610.561758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.561758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.771443 (E_RNA) where: Base-Base interactions energy: -415.199 where: short stacking energy: -196.812 Base-Backbone interact. energy: 0.397 local terms energy: -195.969443 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -55.157 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: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -614.256120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.256120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.427638 (E_RNA) where: Base-Base interactions energy: -416.014 where: short stacking energy: -194.661 Base-Backbone interact. energy: -0.091 local terms energy: -198.322574 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -53.044 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: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -564.764178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.764178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.903184 (E_RNA) where: Base-Base interactions energy: -373.175 where: short stacking energy: -186.168 Base-Backbone interact. energy: -0.473 local terms energy: -191.254857 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -51.310 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: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -456.153778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.153778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.389491 (E_RNA) where: Base-Base interactions energy: -281.093 where: short stacking energy: -140.159 Base-Backbone interact. energy: -0.497 local terms energy: -174.799096 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -413.041360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.041360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.050338 (E_RNA) where: Base-Base interactions energy: -267.185 where: short stacking energy: -150.114 Base-Backbone interact. energy: 1.695 local terms energy: -147.560592 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -29.958 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: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -393.518395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.518395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.810295 (E_RNA) where: Base-Base interactions energy: -239.863 where: short stacking energy: -104.966 Base-Backbone interact. energy: 0.432 local terms energy: -154.378729 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -20.498 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -368.275576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.275576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.570760 (E_RNA) where: Base-Base interactions energy: -227.133 where: short stacking energy: -109.643 Base-Backbone interact. energy: -0.010 local terms energy: -141.427675 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -26.107 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: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -334.178029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.178029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.471053 (E_RNA) where: Base-Base interactions energy: -202.211 where: short stacking energy: -110.416 Base-Backbone interact. energy: -0.795 local terms energy: -131.464579 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -9.971 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: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -691.928837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.928837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.960655 (E_RNA) where: Base-Base interactions energy: -461.418 where: short stacking energy: -227.080 Base-Backbone interact. energy: -0.123 local terms energy: -230.420356 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -65.608 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -679.261875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.261875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.262029 (E_RNA) where: Base-Base interactions energy: -460.307 where: short stacking energy: -219.116 Base-Backbone interact. energy: -1.082 local terms energy: -217.873119 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -47.260 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -64.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -606.666401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.666401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.892894 (E_RNA) where: Base-Base interactions energy: -407.691 where: short stacking energy: -202.176 Base-Backbone interact. energy: -0.260 local terms energy: -198.942243 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -60.744 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -594.345408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.345408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385664 (E_RNA) where: Base-Base interactions energy: -408.720 where: short stacking energy: -188.246 Base-Backbone interact. energy: -0.099 local terms energy: -185.566823 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -582.351720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.351720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.400921 (E_RNA) where: Base-Base interactions energy: -385.237 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.313 local terms energy: -196.850114 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -466.419479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.419479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.503933 (E_RNA) where: Base-Base interactions energy: -295.214 where: short stacking energy: -145.055 Base-Backbone interact. energy: -0.361 local terms energy: -170.929184 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -32.858 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -36.925 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: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -397.435350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.435350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.738928 (E_RNA) where: Base-Base interactions energy: -242.008 where: short stacking energy: -115.338 Base-Backbone interact. energy: 0.215 local terms energy: -155.946194 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -37.889 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -21.062 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: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -373.490305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.490305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.597533 (E_RNA) where: Base-Base interactions energy: -225.252 where: short stacking energy: -127.231 Base-Backbone interact. energy: -1.181 local terms energy: -147.164339 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -21.523 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: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -345.466030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.466030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.611802 (E_RNA) where: Base-Base interactions energy: -221.494 where: short stacking energy: -119.910 Base-Backbone interact. energy: 5.472 local terms energy: -129.590159 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -26.924 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: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -331.833659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.833659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.074735 (E_RNA) where: Base-Base interactions energy: -191.117 where: short stacking energy: -88.922 Base-Backbone interact. energy: -0.511 local terms energy: -140.447058 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -15.999 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: 398 Temperature: 0.900000 Total energy: -681.259997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.259997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.379047 (E_RNA) where: Base-Base interactions energy: -463.760 where: short stacking energy: -226.767 Base-Backbone interact. energy: -0.524 local terms energy: -217.094895 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -42.965 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -30.442 tors. eta vs tors. theta energy: -62.523 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: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -677.788703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.788703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.793839 (E_RNA) where: Base-Base interactions energy: -451.838 where: short stacking energy: -220.213 Base-Backbone interact. energy: -0.265 local terms energy: -225.690916 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -31.861 tors. eta vs tors. theta energy: -64.649 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: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -650.186131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.186131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.850388 (E_RNA) where: Base-Base interactions energy: -430.830 where: short stacking energy: -208.581 Base-Backbone interact. energy: -0.144 local terms energy: -219.876458 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -64.221 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: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -579.459319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.459319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.591593 (E_RNA) where: Base-Base interactions energy: -399.278 where: short stacking energy: -177.327 Base-Backbone interact. energy: -1.629 local terms energy: -178.684493 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -569.978730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.978730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.347178 (E_RNA) where: Base-Base interactions energy: -378.049 where: short stacking energy: -176.226 Base-Backbone interact. energy: -0.512 local terms energy: -191.786326 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -51.058 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: 398 Temperature: 1.150000 Total energy: -452.744781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.744781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.744781 (E_RNA) where: Base-Base interactions energy: -282.878 where: short stacking energy: -140.489 Base-Backbone interact. energy: -0.854 local terms energy: -169.012832 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -40.574 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -28.706 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: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -435.222596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.222596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.237920 (E_RNA) where: Base-Base interactions energy: -274.994 where: short stacking energy: -138.860 Base-Backbone interact. energy: -0.561 local terms energy: -159.683104 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -385.317485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.317485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.503304 (E_RNA) where: Base-Base interactions energy: -238.688 where: short stacking energy: -116.408 Base-Backbone interact. energy: 1.446 local terms energy: -148.261648 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -364.070214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.070214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.511129 (E_RNA) where: Base-Base interactions energy: -216.694 where: short stacking energy: -105.641 Base-Backbone interact. energy: -0.776 local terms energy: -147.041740 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -362.245135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.245135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.368148 (E_RNA) where: Base-Base interactions energy: -220.614 where: short stacking energy: -120.661 Base-Backbone interact. energy: 5.435 local terms energy: -147.188919 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -27.669 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: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -700.629733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.629733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.780822 (E_RNA) where: Base-Base interactions energy: -474.882 where: short stacking energy: -231.520 Base-Backbone interact. energy: -0.357 local terms energy: -225.541709 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -65.048 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: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -651.738489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.738489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.804484 (E_RNA) where: Base-Base interactions energy: -451.959 where: short stacking energy: -200.244 Base-Backbone interact. energy: -0.113 local terms energy: -199.732357 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -53.921 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: 399 Temperature: 1.000000 Total energy: -658.852582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.852582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.880962 (E_RNA) where: Base-Base interactions energy: -445.635 where: short stacking energy: -219.260 Base-Backbone interact. energy: 1.123 local terms energy: -214.368601 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -64.164 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -583.121501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.121501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.182646 (E_RNA) where: Base-Base interactions energy: -389.301 where: short stacking energy: -181.665 Base-Backbone interact. energy: -0.664 local terms energy: -193.218039 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -561.504440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.504440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.844203 (E_RNA) where: Base-Base interactions energy: -375.348 where: short stacking energy: -165.262 Base-Backbone interact. energy: -1.450 local terms energy: -185.045578 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -427.751454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.751454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.800645 (E_RNA) where: Base-Base interactions energy: -261.726 where: short stacking energy: -132.304 Base-Backbone interact. energy: 0.373 local terms energy: -166.447389 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -458.450498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.450498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.600108 (E_RNA) where: Base-Base interactions energy: -287.578 where: short stacking energy: -151.371 Base-Backbone interact. energy: -2.178 local terms energy: -168.843933 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -369.260239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.260239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.417862 (E_RNA) where: Base-Base interactions energy: -221.032 where: short stacking energy: -114.643 Base-Backbone interact. energy: -0.935 local terms energy: -147.450790 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -25.103 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: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -353.070199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.070199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.439245 (E_RNA) where: Base-Base interactions energy: -212.746 where: short stacking energy: -118.555 Base-Backbone interact. energy: -0.594 local terms energy: -140.100072 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -358.839376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.839376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.846859 (E_RNA) where: Base-Base interactions energy: -215.018 where: short stacking energy: -96.725 Base-Backbone interact. energy: -1.224 local terms energy: -142.604958 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -17.463 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: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -688.070416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.070416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.082222 (E_RNA) where: Base-Base interactions energy: -462.512 where: short stacking energy: -232.957 Base-Backbone interact. energy: -0.691 local terms energy: -224.879836 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -68.241 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: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -651.727813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.727813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.970439 (E_RNA) where: Base-Base interactions energy: -431.832 where: short stacking energy: -193.716 Base-Backbone interact. energy: -0.123 local terms energy: -220.015096 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -58.178 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: 400 Temperature: 1.000000 Total energy: -659.538673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.538673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.978389 (E_RNA) where: Base-Base interactions energy: -450.601 where: short stacking energy: -219.120 Base-Backbone interact. energy: -0.756 local terms energy: -208.621085 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -62.912 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -604.315969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.315969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.386632 (E_RNA) where: Base-Base interactions energy: -402.674 where: short stacking energy: -195.124 Base-Backbone interact. energy: -2.162 local terms energy: -199.550756 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -559.199915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.199915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.227362 (E_RNA) where: Base-Base interactions energy: -381.011 where: short stacking energy: -167.648 Base-Backbone interact. energy: 0.028 local terms energy: -178.244319 where: bonds (distance) C4'-P energy: -38.484 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -482.667950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.667950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.850963 (E_RNA) where: Base-Base interactions energy: -314.033 where: short stacking energy: -152.613 Base-Backbone interact. energy: -0.093 local terms energy: -168.724373 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -35.432 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: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -455.863658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.863658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.124340 (E_RNA) where: Base-Base interactions energy: -295.390 where: short stacking energy: -156.279 Base-Backbone interact. energy: -1.027 local terms energy: -159.707516 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -357.254374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.254374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.284977 (E_RNA) where: Base-Base interactions energy: -212.205 where: short stacking energy: -105.766 Base-Backbone interact. energy: -2.682 local terms energy: -142.398237 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -15.474 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: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -347.306821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.306821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.378152 (E_RNA) where: Base-Base interactions energy: -200.920 where: short stacking energy: -98.388 Base-Backbone interact. energy: -0.762 local terms energy: -145.696302 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -21.039 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: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -341.470919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.470919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.500858 (E_RNA) where: Base-Base interactions energy: -207.085 where: short stacking energy: -95.253 Base-Backbone interact. energy: -0.477 local terms energy: -133.938931 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -19.797 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: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -700.526647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.526647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.614042 (E_RNA) where: Base-Base interactions energy: -465.191 where: short stacking energy: -232.195 Base-Backbone interact. energy: -0.422 local terms energy: -235.000800 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -71.752 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -655.573601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.573601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.067606 (E_RNA) where: Base-Base interactions energy: -442.106 where: short stacking energy: -194.434 Base-Backbone interact. energy: -1.528 local terms energy: -212.434101 where: bonds (distance) C4'-P energy: -40.183 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -54.253 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: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -653.278860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.278860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.278860 (E_RNA) where: Base-Base interactions energy: -447.788 where: short stacking energy: -212.277 Base-Backbone interact. energy: -0.246 local terms energy: -205.244273 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -66.995 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -600.388035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.388035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.399132 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -194.642 Base-Backbone interact. energy: -1.900 local terms energy: -197.328263 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -580.382347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.382347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.404580 (E_RNA) where: Base-Base interactions energy: -380.098 where: short stacking energy: -176.611 Base-Backbone interact. energy: -0.570 local terms energy: -199.736441 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -497.811753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.811753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.925698 (E_RNA) where: Base-Base interactions energy: -312.836 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.384 local terms energy: -184.705748 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -41.811 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: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -444.174566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.174566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.474795 (E_RNA) where: Base-Base interactions energy: -278.876 where: short stacking energy: -123.176 Base-Backbone interact. energy: -1.084 local terms energy: -164.514892 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -367.506500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.506500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.636831 (E_RNA) where: Base-Base interactions energy: -218.730 where: short stacking energy: -118.176 Base-Backbone interact. energy: 0.161 local terms energy: -149.067781 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -16.913 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: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -391.823294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.823294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.196032 (E_RNA) where: Base-Base interactions energy: -252.105 where: short stacking energy: -128.851 Base-Backbone interact. energy: -0.407 local terms energy: -139.683740 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -29.284 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: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -349.088583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.088583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.161837 (E_RNA) where: Base-Base interactions energy: -206.186 where: short stacking energy: -108.074 Base-Backbone interact. energy: -0.198 local terms energy: -142.777184 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -19.721 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: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -706.817853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.817853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.900325 (E_RNA) where: Base-Base interactions energy: -477.460 where: short stacking energy: -236.447 Base-Backbone interact. energy: -0.368 local terms energy: -229.072980 where: bonds (distance) C4'-P energy: -40.663 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -70.665 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: 402 Temperature: 0.950000 Total energy: -664.356123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.356123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.479446 (E_RNA) where: Base-Base interactions energy: -445.984 where: short stacking energy: -208.180 Base-Backbone interact. energy: -1.077 local terms energy: -217.417845 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -64.175 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: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -640.645788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.645788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.913614 (E_RNA) where: Base-Base interactions energy: -429.306 where: short stacking energy: -214.855 Base-Backbone interact. energy: -0.081 local terms energy: -211.526264 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -65.421 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: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -586.461991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.461991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.597217 (E_RNA) where: Base-Base interactions energy: -402.758 where: short stacking energy: -182.286 Base-Backbone interact. energy: -0.038 local terms energy: -183.800543 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -45.796 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: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -580.574033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.574033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.631228 (E_RNA) where: Base-Base interactions energy: -401.844 where: short stacking energy: -176.879 Base-Backbone interact. energy: 1.743 local terms energy: -180.530115 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -48.564 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: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -489.610416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.610416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.752900 (E_RNA) where: Base-Base interactions energy: -313.412 where: short stacking energy: -141.306 Base-Backbone interact. energy: -0.566 local terms energy: -175.774324 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -427.171948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.171948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.329883 (E_RNA) where: Base-Base interactions energy: -268.107 where: short stacking energy: -113.089 Base-Backbone interact. energy: -0.844 local terms energy: -158.378632 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -353.844705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.844705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.996604 (E_RNA) where: Base-Base interactions energy: -215.779 where: short stacking energy: -115.806 Base-Backbone interact. energy: 1.029 local terms energy: -139.247025 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -23.819 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: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -380.366291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.366291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.565482 (E_RNA) where: Base-Base interactions energy: -210.229 where: short stacking energy: -112.887 Base-Backbone interact. energy: -0.082 local terms energy: -170.254338 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -26.201 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: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -339.787315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.787315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.040928 (E_RNA) where: Base-Base interactions energy: -198.816 where: short stacking energy: -94.976 Base-Backbone interact. energy: -0.914 local terms energy: -140.311374 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -16.027 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: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -678.363762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.363762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.397368 (E_RNA) where: Base-Base interactions energy: -460.245 where: short stacking energy: -227.442 Base-Backbone interact. energy: -0.092 local terms energy: -218.060637 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -65.495 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: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -646.854380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.854380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.922572 (E_RNA) where: Base-Base interactions energy: -442.026 where: short stacking energy: -209.393 Base-Backbone interact. energy: -0.200 local terms energy: -204.696864 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -62.907 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -616.092195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.092195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.299892 (E_RNA) where: Base-Base interactions energy: -406.827 where: short stacking energy: -193.633 Base-Backbone interact. energy: -1.371 local terms energy: -208.101938 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -58.698 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -608.828466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.828466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.899213 (E_RNA) where: Base-Base interactions energy: -420.521 where: short stacking energy: -191.980 Base-Backbone interact. energy: 0.648 local terms energy: -189.026127 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -561.656700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.656700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.740011 (E_RNA) where: Base-Base interactions energy: -381.883 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.495 local terms energy: -179.362045 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -43.317 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -482.802644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.802644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.038392 (E_RNA) where: Base-Base interactions energy: -310.416 where: short stacking energy: -142.777 Base-Backbone interact. energy: 0.150 local terms energy: -172.773291 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -420.173937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.173937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.349590 (E_RNA) where: Base-Base interactions energy: -270.628 where: short stacking energy: -133.166 Base-Backbone interact. energy: -0.557 local terms energy: -149.164252 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -356.383646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.383646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.408303 (E_RNA) where: Base-Base interactions energy: -212.868 where: short stacking energy: -101.888 Base-Backbone interact. energy: -0.033 local terms energy: -143.507694 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -18.081 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: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -347.299342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.299342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.584156 (E_RNA) where: Base-Base interactions energy: -196.374 where: short stacking energy: -107.410 Base-Backbone interact. energy: -0.398 local terms energy: -150.812802 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -19.285 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: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -344.542630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.542630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.753695 (E_RNA) where: Base-Base interactions energy: -197.990 where: short stacking energy: -105.002 Base-Backbone interact. energy: -0.998 local terms energy: -145.765086 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -17.677 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: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -685.666587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.666587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.056312 (E_RNA) where: Base-Base interactions energy: -462.651 where: short stacking energy: -219.811 Base-Backbone interact. energy: -0.119 local terms energy: -223.287000 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -66.180 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: 404 Temperature: 0.950000 Total energy: -653.766926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.766926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.951859 (E_RNA) where: Base-Base interactions energy: -448.991 where: short stacking energy: -202.537 Base-Backbone interact. energy: -1.182 local terms energy: -203.778983 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -59.956 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -623.992678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.992678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.250420 (E_RNA) where: Base-Base interactions energy: -429.620 where: short stacking energy: -196.433 Base-Backbone interact. energy: -0.889 local terms energy: -193.741965 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -52.277 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -621.157074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.157074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.211281 (E_RNA) where: Base-Base interactions energy: -435.770 where: short stacking energy: -207.984 Base-Backbone interact. energy: 1.413 local terms energy: -186.854624 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -55.708 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -574.878890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.878890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.122704 (E_RNA) where: Base-Base interactions energy: -378.551 where: short stacking energy: -175.564 Base-Backbone interact. energy: -0.800 local terms energy: -195.772457 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -46.391 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: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -460.202142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.202142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.648725 (E_RNA) where: Base-Base interactions energy: -290.459 where: short stacking energy: -147.072 Base-Backbone interact. energy: -1.045 local terms energy: -169.145536 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -422.055507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.055507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.234026 (E_RNA) where: Base-Base interactions energy: -257.119 where: short stacking energy: -143.862 Base-Backbone interact. energy: -0.294 local terms energy: -164.821296 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -36.653 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -37.099 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: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -338.869501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.869501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.474751 (E_RNA) where: Base-Base interactions energy: -198.167 where: short stacking energy: -111.343 Base-Backbone interact. energy: -0.069 local terms energy: -141.239252 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -347.594432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.594432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.678577 (E_RNA) where: Base-Base interactions energy: -210.662 where: short stacking energy: -102.174 Base-Backbone interact. energy: -0.658 local terms energy: -136.359369 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -13.819 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: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -344.473851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.473851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.652609 (E_RNA) where: Base-Base interactions energy: -193.536 where: short stacking energy: -96.901 Base-Backbone interact. energy: 0.621 local terms energy: -151.738533 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -21.613 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: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -698.745326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.745326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.897791 (E_RNA) where: Base-Base interactions energy: -475.218 where: short stacking energy: -229.570 Base-Backbone interact. energy: -0.202 local terms energy: -223.477256 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -68.299 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -658.557846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.557846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.714784 (E_RNA) where: Base-Base interactions energy: -448.875 where: short stacking energy: -215.168 Base-Backbone interact. energy: -0.130 local terms energy: -209.709681 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -30.052 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -640.472662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.472662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.559491 (E_RNA) where: Base-Base interactions energy: -432.005 where: short stacking energy: -212.790 Base-Backbone interact. energy: -0.779 local terms energy: -207.775779 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -64.485 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -582.452676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.452676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.485325 (E_RNA) where: Base-Base interactions energy: -395.033 where: short stacking energy: -173.485 Base-Backbone interact. energy: -0.041 local terms energy: -187.411826 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -41.045 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: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -572.162996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.162996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.204397 (E_RNA) where: Base-Base interactions energy: -391.149 where: short stacking energy: -164.382 Base-Backbone interact. energy: 0.058 local terms energy: -181.113618 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -39.230 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: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -447.742846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.742846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.018663 (E_RNA) where: Base-Base interactions energy: -285.508 where: short stacking energy: -147.865 Base-Backbone interact. energy: 2.588 local terms energy: -165.098514 where: bonds (distance) C4'-P energy: -34.768 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -460.144767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.144767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.514738 (E_RNA) where: Base-Base interactions energy: -305.279 where: short stacking energy: -146.169 Base-Backbone interact. energy: 0.644 local terms energy: -155.879372 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -403.131173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.131173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.598901 (E_RNA) where: Base-Base interactions energy: -238.275 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.512 local terms energy: -164.811518 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -30.729 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: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -338.858706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.858706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.075452 (E_RNA) where: Base-Base interactions energy: -200.325 where: short stacking energy: -111.626 Base-Backbone interact. energy: 1.853 local terms energy: -140.603307 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -14.052 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: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -351.686108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.686108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.732925 (E_RNA) where: Base-Base interactions energy: -213.539 where: short stacking energy: -113.716 Base-Backbone interact. energy: 0.923 local terms energy: -139.116377 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -16.302 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: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -687.509128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.509128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.517863 (E_RNA) where: Base-Base interactions energy: -472.172 where: short stacking energy: -206.377 Base-Backbone interact. energy: -0.365 local terms energy: -214.981200 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -33.211 tors. eta vs tors. theta energy: -64.071 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: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -658.987679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.987679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.299151 (E_RNA) where: Base-Base interactions energy: -449.460 where: short stacking energy: -214.079 Base-Backbone interact. energy: -0.346 local terms energy: -209.493453 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -59.348 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -675.495251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.495251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.783032 (E_RNA) where: Base-Base interactions energy: -459.377 where: short stacking energy: -208.427 Base-Backbone interact. energy: -0.393 local terms energy: -216.013277 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -32.883 tors. eta vs tors. theta energy: -59.052 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: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -601.209181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.209181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.493677 (E_RNA) where: Base-Base interactions energy: -413.267 where: short stacking energy: -192.992 Base-Backbone interact. energy: -0.342 local terms energy: -187.885028 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -585.027809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.027809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.054299 (E_RNA) where: Base-Base interactions energy: -398.648 where: short stacking energy: -188.651 Base-Backbone interact. energy: 0.440 local terms energy: -186.846646 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -48.901 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: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -463.625411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.625411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.170336 (E_RNA) where: Base-Base interactions energy: -287.560 where: short stacking energy: -126.909 Base-Backbone interact. energy: -0.803 local terms energy: -175.806842 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -462.297369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.297369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.566839 (E_RNA) where: Base-Base interactions energy: -301.535 where: short stacking energy: -139.112 Base-Backbone interact. energy: -1.198 local terms energy: -159.833761 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -27.934 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: 406 Temperature: 1.250000 Total energy: -393.762968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.762968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.762968 (E_RNA) where: Base-Base interactions energy: -247.671 where: short stacking energy: -137.235 Base-Backbone interact. energy: -0.959 local terms energy: -145.132174 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -27.558 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: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -351.001532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.001532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.175276 (E_RNA) where: Base-Base interactions energy: -216.175 where: short stacking energy: -109.429 Base-Backbone interact. energy: -0.889 local terms energy: -134.111571 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -342.557190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.557190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.782638 (E_RNA) where: Base-Base interactions energy: -207.572 where: short stacking energy: -86.493 Base-Backbone interact. energy: -0.369 local terms energy: -134.841256 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -14.722 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: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -699.454098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.454098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.569777 (E_RNA) where: Base-Base interactions energy: -472.650 where: short stacking energy: -236.048 Base-Backbone interact. energy: 0.109 local terms energy: -227.028967 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -45.793 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -67.038 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -654.371527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.371527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.371527 (E_RNA) where: Base-Base interactions energy: -423.752 where: short stacking energy: -210.930 Base-Backbone interact. energy: -0.246 local terms energy: -230.373681 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -64.974 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -635.812035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.812035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.064167 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -206.543 Base-Backbone interact. energy: -0.526 local terms energy: -198.050120 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -54.034 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: 407 Temperature: 1.050000 Total energy: -605.675037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.675037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.754173 (E_RNA) where: Base-Base interactions energy: -400.358 where: short stacking energy: -192.817 Base-Backbone interact. energy: -0.369 local terms energy: -205.027579 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -49.734 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: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -578.347337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.347337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.232078 (E_RNA) where: Base-Base interactions energy: -391.877 where: short stacking energy: -180.575 Base-Backbone interact. energy: 2.402 local terms energy: -189.757615 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -476.202476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.202476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.237343 (E_RNA) where: Base-Base interactions energy: -300.499 where: short stacking energy: -129.645 Base-Backbone interact. energy: -1.297 local terms energy: -174.441429 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -32.805 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: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -420.685157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.685157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.686234 (E_RNA) where: Base-Base interactions energy: -268.406 where: short stacking energy: -128.105 Base-Backbone interact. energy: -1.042 local terms energy: -151.237455 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -29.025 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -369.776650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.776650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.919062 (E_RNA) where: Base-Base interactions energy: -212.701 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.174 local terms energy: -157.044230 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -27.552 tors. eta vs tors. theta energy: -24.233 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -358.537849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.537849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.692270 (E_RNA) where: Base-Base interactions energy: -210.255 where: short stacking energy: -108.557 Base-Backbone interact. energy: -0.731 local terms energy: -147.706566 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -333.158795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.158795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.435292 (E_RNA) where: Base-Base interactions energy: -198.346 where: short stacking energy: -107.293 Base-Backbone interact. energy: 0.521 local terms energy: -135.609810 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -699.642540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.642540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.722130 (E_RNA) where: Base-Base interactions energy: -486.105 where: short stacking energy: -224.170 Base-Backbone interact. energy: -0.359 local terms energy: -213.257723 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -62.324 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -675.967967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.967967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.092378 (E_RNA) where: Base-Base interactions energy: -459.425 where: short stacking energy: -211.123 Base-Backbone interact. energy: -0.239 local terms energy: -216.428100 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -58.625 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: 408 Temperature: 1.000000 Total energy: -626.824791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.824791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.853199 (E_RNA) where: Base-Base interactions energy: -426.970 where: short stacking energy: -209.620 Base-Backbone interact. energy: -0.801 local terms energy: -199.081980 where: bonds (distance) C4'-P energy: -37.358 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -60.130 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -612.304391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.304391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.362252 (E_RNA) where: Base-Base interactions energy: -405.800 where: short stacking energy: -192.033 Base-Backbone interact. energy: 1.097 local terms energy: -207.659706 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -55.154 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: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -594.053507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.053507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.545114 (E_RNA) where: Base-Base interactions energy: -400.414 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.322 local terms energy: -193.809760 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -50.005 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: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -463.071805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.071805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.446157 (E_RNA) where: Base-Base interactions energy: -288.924 where: short stacking energy: -137.266 Base-Backbone interact. energy: -0.811 local terms energy: -173.711439 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -424.813986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.813986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.879756 (E_RNA) where: Base-Base interactions energy: -275.010 where: short stacking energy: -135.669 Base-Backbone interact. energy: -1.183 local terms energy: -148.687601 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -28.093 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: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -369.514061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.514061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.926979 (E_RNA) where: Base-Base interactions energy: -201.924 where: short stacking energy: -109.976 Base-Backbone interact. energy: -0.488 local terms energy: -167.514421 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -358.590303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.590303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.995740 (E_RNA) where: Base-Base interactions energy: -208.633 where: short stacking energy: -120.129 Base-Backbone interact. energy: -0.104 local terms energy: -150.259331 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -355.060124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.060124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.217935 (E_RNA) where: Base-Base interactions energy: -208.142 where: short stacking energy: -109.550 Base-Backbone interact. energy: -0.658 local terms energy: -146.418065 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -23.132 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: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -692.740188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.740188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.940028 (E_RNA) where: Base-Base interactions energy: -469.536 where: short stacking energy: -225.854 Base-Backbone interact. energy: -0.400 local terms energy: -223.004543 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -671.824737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.824737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.001309 (E_RNA) where: Base-Base interactions energy: -448.162 where: short stacking energy: -217.579 Base-Backbone interact. energy: -0.247 local terms energy: -223.593085 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -61.971 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -608.656287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.656287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.870806 (E_RNA) where: Base-Base interactions energy: -414.785 where: short stacking energy: -196.663 Base-Backbone interact. energy: -0.167 local terms energy: -193.918553 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -586.533393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.533393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.388542 (E_RNA) where: Base-Base interactions energy: -396.517 where: short stacking energy: -183.449 Base-Backbone interact. energy: 0.158 local terms energy: -191.030046 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -44.682 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -597.928007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.928007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.563647 (E_RNA) where: Base-Base interactions energy: -402.228 where: short stacking energy: -176.917 Base-Backbone interact. energy: -0.046 local terms energy: -196.289069 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -458.569292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.569292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.704234 (E_RNA) where: Base-Base interactions energy: -295.527 where: short stacking energy: -142.076 Base-Backbone interact. energy: 0.111 local terms energy: -163.288751 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -457.895331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.895331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.019746 (E_RNA) where: Base-Base interactions energy: -298.833 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.495 local terms energy: -158.691981 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -363.131043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.131043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.396140 (E_RNA) where: Base-Base interactions energy: -225.937 where: short stacking energy: -109.125 Base-Backbone interact. energy: -0.067 local terms energy: -137.392729 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -21.623 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: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -336.127960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.127960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.565185 (E_RNA) where: Base-Base interactions energy: -204.555 where: short stacking energy: -108.177 Base-Backbone interact. energy: 2.187 local terms energy: -134.197034 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -19.308 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -350.010027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.010027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.280692 (E_RNA) where: Base-Base interactions energy: -205.823 where: short stacking energy: -109.349 Base-Backbone interact. energy: 0.271 local terms energy: -144.729195 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -34.544 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -22.725 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: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -701.601559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.601559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.128191 (E_RNA) where: Base-Base interactions energy: -472.364 where: short stacking energy: -223.226 Base-Backbone interact. energy: -0.509 local terms energy: -229.255430 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -67.290 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -676.949801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.949801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.146285 (E_RNA) where: Base-Base interactions energy: -462.393 where: short stacking energy: -222.042 Base-Backbone interact. energy: -0.252 local terms energy: -214.500892 where: bonds (distance) C4'-P energy: -38.220 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -630.889639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.889639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.139136 (E_RNA) where: Base-Base interactions energy: -426.863 where: short stacking energy: -194.716 Base-Backbone interact. energy: -0.290 local terms energy: -203.985474 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -55.882 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -558.734370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.734370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.990658 (E_RNA) where: Base-Base interactions energy: -375.027 where: short stacking energy: -157.907 Base-Backbone interact. energy: -1.552 local terms energy: -182.412360 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -36.867 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: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -608.660893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.660893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.227737 (E_RNA) where: Base-Base interactions energy: -414.573 where: short stacking energy: -196.428 Base-Backbone interact. energy: -0.563 local terms energy: -194.092549 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -458.380241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.380241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.491824 (E_RNA) where: Base-Base interactions energy: -289.144 where: short stacking energy: -142.359 Base-Backbone interact. energy: 1.731 local terms energy: -171.078545 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -401.094685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.094685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.214391 (E_RNA) where: Base-Base interactions energy: -229.536 where: short stacking energy: -125.399 Base-Backbone interact. energy: -0.924 local terms energy: -170.754865 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -30.048 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: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -443.151477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.151477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.179756 (E_RNA) where: Base-Base interactions energy: -279.069 where: short stacking energy: -132.900 Base-Backbone interact. energy: -0.667 local terms energy: -163.444453 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -33.637 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: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -346.193755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.193755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.356334 (E_RNA) where: Base-Base interactions energy: -215.090 where: short stacking energy: -120.550 Base-Backbone interact. energy: -1.243 local terms energy: -130.023219 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -19.966 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: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -328.280915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.280915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.801373 (E_RNA) where: Base-Base interactions energy: -206.654 where: short stacking energy: -98.836 Base-Backbone interact. energy: -0.534 local terms energy: -121.613601 where: bonds (distance) C4'-P energy: -44.500 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -16.305 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: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -698.716487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.716487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.745741 (E_RNA) where: Base-Base interactions energy: -472.342 where: short stacking energy: -230.594 Base-Backbone interact. energy: 0.103 local terms energy: -226.506865 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -67.888 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -673.417346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.417346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.469626 (E_RNA) where: Base-Base interactions energy: -461.639 where: short stacking energy: -227.564 Base-Backbone interact. energy: -0.263 local terms energy: -211.567429 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -62.915 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -630.129917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.129917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.197993 (E_RNA) where: Base-Base interactions energy: -411.913 where: short stacking energy: -179.339 Base-Backbone interact. energy: 0.196 local terms energy: -218.481700 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -600.761156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.761156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.196012 (E_RNA) where: Base-Base interactions energy: -401.080 where: short stacking energy: -178.878 Base-Backbone interact. energy: -0.455 local terms energy: -199.661415 where: bonds (distance) C4'-P energy: -34.444 bonds (distance) P-C4' energy: -37.305 flat angles C4'-P-C4' energy: -46.634 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -55.112 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -597.257879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.257879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.311271 (E_RNA) where: Base-Base interactions energy: -406.945 where: short stacking energy: -198.781 Base-Backbone interact. energy: -0.834 local terms energy: -189.532807 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -51.862 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: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -476.901992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.901992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.918617 (E_RNA) where: Base-Base interactions energy: -307.041 where: short stacking energy: -141.763 Base-Backbone interact. energy: -0.768 local terms energy: -169.109966 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -34.798 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: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -383.119464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.119464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.377378 (E_RNA) where: Base-Base interactions energy: -230.205 where: short stacking energy: -127.874 Base-Backbone interact. energy: 0.541 local terms energy: -153.714087 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -28.619 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: 411 Temperature: 1.250000 Total energy: -423.232168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.232168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.336347 (E_RNA) where: Base-Base interactions energy: -269.771 where: short stacking energy: -124.212 Base-Backbone interact. energy: -0.081 local terms energy: -153.484682 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -31.563 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: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -356.549736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.549736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.585942 (E_RNA) where: Base-Base interactions energy: -221.737 where: short stacking energy: -112.404 Base-Backbone interact. energy: -0.962 local terms energy: -133.886436 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -340.180010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.180010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.185633 (E_RNA) where: Base-Base interactions energy: -198.235 where: short stacking energy: -93.572 Base-Backbone interact. energy: 0.037 local terms energy: -141.987411 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -14.227 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: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -696.998002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.998002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.165806 (E_RNA) where: Base-Base interactions energy: -463.257 where: short stacking energy: -217.833 Base-Backbone interact. energy: -0.212 local terms energy: -233.696811 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -66.634 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: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -682.939343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.939343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.112552 (E_RNA) where: Base-Base interactions energy: -460.538 where: short stacking energy: -216.920 Base-Backbone interact. energy: -0.317 local terms energy: -222.257236 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -67.010 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: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -646.110918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.110918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.244130 (E_RNA) where: Base-Base interactions energy: -432.488 where: short stacking energy: -218.898 Base-Backbone interact. energy: -1.146 local terms energy: -212.610429 where: bonds (distance) C4'-P energy: -39.522 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -613.241664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.241664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.442249 (E_RNA) where: Base-Base interactions energy: -415.114 where: short stacking energy: -202.997 Base-Backbone interact. energy: -0.241 local terms energy: -198.087900 where: bonds (distance) C4'-P energy: -38.006 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -59.120 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -614.385964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.385964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.609230 (E_RNA) where: Base-Base interactions energy: -421.311 where: short stacking energy: -183.734 Base-Backbone interact. energy: -0.810 local terms energy: -192.488189 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -466.252021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.252021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.812049 (E_RNA) where: Base-Base interactions energy: -295.267 where: short stacking energy: -145.925 Base-Backbone interact. energy: -0.625 local terms energy: -170.919716 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -34.379 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: 412 Temperature: 1.200000 Total energy: -447.686368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.686368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.753996 (E_RNA) where: Base-Base interactions energy: -286.495 where: short stacking energy: -135.991 Base-Backbone interact. energy: 2.373 local terms energy: -163.631956 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -27.365 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: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -377.970676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.970676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.029692 (E_RNA) where: Base-Base interactions energy: -221.423 where: short stacking energy: -131.038 Base-Backbone interact. energy: -0.426 local terms energy: -156.180874 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -356.903061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.903061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.048224 (E_RNA) where: Base-Base interactions energy: -223.284 where: short stacking energy: -107.765 Base-Backbone interact. energy: -1.032 local terms energy: -132.732356 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -327.526141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.526141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.811835 (E_RNA) where: Base-Base interactions energy: -185.909 where: short stacking energy: -93.462 Base-Backbone interact. energy: 0.721 local terms energy: -142.624266 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -15.189 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: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -697.813748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.813748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.835027 (E_RNA) where: Base-Base interactions energy: -460.680 where: short stacking energy: -221.906 Base-Backbone interact. energy: -0.695 local terms energy: -236.460824 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -70.555 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -678.250628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.250628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.252558 (E_RNA) where: Base-Base interactions energy: -459.608 where: short stacking energy: -225.069 Base-Backbone interact. energy: -0.536 local terms energy: -218.108430 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -64.161 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: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -631.426165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.426165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.439308 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -213.361 Base-Backbone interact. energy: 0.721 local terms energy: -212.782435 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -64.829 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: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -617.598850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.598850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.668032 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -199.106 Base-Backbone interact. energy: -0.420 local terms energy: -201.798892 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -57.810 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -594.144260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.144260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.239165 (E_RNA) where: Base-Base interactions energy: -398.616 where: short stacking energy: -174.584 Base-Backbone interact. energy: -0.398 local terms energy: -195.225355 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -46.360 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -457.408006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.408006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.801840 (E_RNA) where: Base-Base interactions energy: -284.903 where: short stacking energy: -150.492 Base-Backbone interact. energy: -1.103 local terms energy: -171.796622 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -465.761511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.761511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.863565 (E_RNA) where: Base-Base interactions energy: -302.337 where: short stacking energy: -161.683 Base-Backbone interact. energy: 1.923 local terms energy: -165.449567 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -36.603 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -416.847550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.847550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.061138 (E_RNA) where: Base-Base interactions energy: -265.085 where: short stacking energy: -112.523 Base-Backbone interact. energy: -1.128 local terms energy: -150.847569 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -20.949 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: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -367.880458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.880458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.935642 (E_RNA) where: Base-Base interactions energy: -214.690 where: short stacking energy: -126.210 Base-Backbone interact. energy: -0.456 local terms energy: -152.790070 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -23.740 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: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -349.328176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.328176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.012109 (E_RNA) where: Base-Base interactions energy: -217.285 where: short stacking energy: -102.960 Base-Backbone interact. energy: -1.236 local terms energy: -131.491327 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -18.667 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: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -690.240409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.240409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.347393 (E_RNA) where: Base-Base interactions energy: -462.670 where: short stacking energy: -229.238 Base-Backbone interact. energy: -0.169 local terms energy: -227.507824 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -71.532 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: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -675.549647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.549647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.631847 (E_RNA) where: Base-Base interactions energy: -451.838 where: short stacking energy: -222.569 Base-Backbone interact. energy: -0.154 local terms energy: -223.640441 where: bonds (distance) C4'-P energy: -38.803 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -65.424 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -636.386065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.386065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.558613 (E_RNA) where: Base-Base interactions energy: -432.205 where: short stacking energy: -202.085 Base-Backbone interact. energy: -0.954 local terms energy: -203.399936 where: bonds (distance) C4'-P energy: -41.578 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -53.993 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: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -610.253189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.253189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.294704 (E_RNA) where: Base-Base interactions energy: -397.935 where: short stacking energy: -184.709 Base-Backbone interact. energy: -0.223 local terms energy: -212.136626 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -54.812 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -589.602679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.602679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.728066 (E_RNA) where: Base-Base interactions energy: -413.955 where: short stacking energy: -181.200 Base-Backbone interact. energy: -0.241 local terms energy: -175.532817 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -44.847 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: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -468.813832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.813832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.634212 (E_RNA) where: Base-Base interactions energy: -288.887 where: short stacking energy: -162.874 Base-Backbone interact. energy: -1.122 local terms energy: -179.625369 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -444.578912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.578912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.867319 (E_RNA) where: Base-Base interactions energy: -273.013 where: short stacking energy: -130.905 Base-Backbone interact. energy: -0.855 local terms energy: -170.999630 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -35.542 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: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -461.869718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.869718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.909747 (E_RNA) where: Base-Base interactions energy: -313.083 where: short stacking energy: -146.725 Base-Backbone interact. energy: -1.445 local terms energy: -147.381448 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -29.045 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: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -343.340987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.340987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.354085 (E_RNA) where: Base-Base interactions energy: -197.072 where: short stacking energy: -93.334 Base-Backbone interact. energy: 0.300 local terms energy: -146.582170 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -19.381 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: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -353.955770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.955770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.014491 (E_RNA) where: Base-Base interactions energy: -211.088 where: short stacking energy: -101.408 Base-Backbone interact. energy: 0.500 local terms energy: -143.426267 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -19.977 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: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -691.497841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.497841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.819727 (E_RNA) where: Base-Base interactions energy: -472.987 where: short stacking energy: -223.422 Base-Backbone interact. energy: 0.364 local terms energy: -219.196547 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -64.594 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: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -666.956399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.956399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.113328 (E_RNA) where: Base-Base interactions energy: -448.513 where: short stacking energy: -222.896 Base-Backbone interact. energy: -0.152 local terms energy: -218.447768 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -67.961 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -633.612426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.612426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.736587 (E_RNA) where: Base-Base interactions energy: -425.949 where: short stacking energy: -193.186 Base-Backbone interact. energy: 1.056 local terms energy: -208.842934 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -55.387 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -612.501898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.501898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.934931 (E_RNA) where: Base-Base interactions energy: -410.868 where: short stacking energy: -186.986 Base-Backbone interact. energy: -0.914 local terms energy: -201.152813 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -581.045217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.045217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.204298 (E_RNA) where: Base-Base interactions energy: -389.174 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.382 local terms energy: -191.648207 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -45.626 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: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -477.705054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.705054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.917014 (E_RNA) where: Base-Base interactions energy: -308.356 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.452 local terms energy: -169.108891 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -35.733 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: 415 Temperature: 1.200000 Total energy: -466.592298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.592298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.692066 (E_RNA) where: Base-Base interactions energy: -299.452 where: short stacking energy: -142.556 Base-Backbone interact. energy: -2.616 local terms energy: -164.623577 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -31.935 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: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -464.192313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.192313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.667781 (E_RNA) where: Base-Base interactions energy: -290.585 where: short stacking energy: -145.499 Base-Backbone interact. energy: -0.457 local terms energy: -173.626045 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -36.234 flat angles P-C4'-P energy: -29.545 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: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -348.227480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.227480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.344142 (E_RNA) where: Base-Base interactions energy: -207.698 where: short stacking energy: -109.559 Base-Backbone interact. energy: 2.176 local terms energy: -142.822382 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -21.676 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: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -325.829955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.829955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.907846 (E_RNA) where: Base-Base interactions energy: -191.284 where: short stacking energy: -100.588 Base-Backbone interact. energy: -0.076 local terms energy: -134.547123 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -15.459 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -685.776245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.776245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.869670 (E_RNA) where: Base-Base interactions energy: -459.905 where: short stacking energy: -222.360 Base-Backbone interact. energy: -0.091 local terms energy: -225.873197 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -64.739 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -671.215184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.215184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.458489 (E_RNA) where: Base-Base interactions energy: -454.068 where: short stacking energy: -214.359 Base-Backbone interact. energy: -0.121 local terms energy: -217.269517 where: bonds (distance) C4'-P energy: -40.655 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -60.474 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: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -629.119205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.119205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.409914 (E_RNA) where: Base-Base interactions energy: -432.336 where: short stacking energy: -194.321 Base-Backbone interact. energy: 0.372 local terms energy: -197.445280 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -54.249 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -612.721350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.721350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.877132 (E_RNA) where: Base-Base interactions energy: -420.248 where: short stacking energy: -197.419 Base-Backbone interact. energy: -0.960 local terms energy: -191.668458 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -53.170 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: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -594.586461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.586461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.674945 (E_RNA) where: Base-Base interactions energy: -392.663 where: short stacking energy: -184.411 Base-Backbone interact. energy: -0.797 local terms energy: -201.214402 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -51.492 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: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -502.932620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.932620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.978119 (E_RNA) where: Base-Base interactions energy: -313.245 where: short stacking energy: -156.796 Base-Backbone interact. energy: -1.215 local terms energy: -188.517804 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -40.356 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: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -470.077049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.077049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.191145 (E_RNA) where: Base-Base interactions energy: -309.006 where: short stacking energy: -148.180 Base-Backbone interact. energy: -0.220 local terms energy: -160.965562 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -39.898 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: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -422.832223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.832223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.843905 (E_RNA) where: Base-Base interactions energy: -273.123 where: short stacking energy: -127.085 Base-Backbone interact. energy: -0.362 local terms energy: -149.359131 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -30.359 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: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -366.844583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.844583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.880901 (E_RNA) where: Base-Base interactions energy: -215.379 where: short stacking energy: -114.570 Base-Backbone interact. energy: -0.619 local terms energy: -150.882493 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -346.898934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.898934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.053768 (E_RNA) where: Base-Base interactions energy: -195.226 where: short stacking energy: -95.230 Base-Backbone interact. energy: -0.527 local terms energy: -151.301292 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -15.995 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: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -684.402816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.402816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.573455 (E_RNA) where: Base-Base interactions energy: -467.465 where: short stacking energy: -227.295 Base-Backbone interact. energy: 0.593 local terms energy: -217.701062 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -65.443 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: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -683.165071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.165071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.521370 (E_RNA) where: Base-Base interactions energy: -464.393 where: short stacking energy: -226.562 Base-Backbone interact. energy: 1.354 local terms energy: -220.482531 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -65.248 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -614.984867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.984867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.291146 (E_RNA) where: Base-Base interactions energy: -423.526 where: short stacking energy: -191.329 Base-Backbone interact. energy: -0.797 local terms energy: -190.968381 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -50.035 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: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -614.999272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.999272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.154076 (E_RNA) where: Base-Base interactions energy: -412.571 where: short stacking energy: -190.649 Base-Backbone interact. energy: -0.123 local terms energy: -202.460739 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -51.244 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: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -619.915419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.915419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.985234 (E_RNA) where: Base-Base interactions energy: -421.885 where: short stacking energy: -198.057 Base-Backbone interact. energy: -0.509 local terms energy: -197.590603 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -56.289 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: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -503.160429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.160429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.261348 (E_RNA) where: Base-Base interactions energy: -327.737 where: short stacking energy: -158.535 Base-Backbone interact. energy: 0.384 local terms energy: -175.908067 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -428.597570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.597570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.707127 (E_RNA) where: Base-Base interactions energy: -262.664 where: short stacking energy: -143.612 Base-Backbone interact. energy: -0.472 local terms energy: -165.571018 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -365.809981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.809981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.530874 (E_RNA) where: Base-Base interactions energy: -218.319 where: short stacking energy: -123.253 Base-Backbone interact. energy: -0.194 local terms energy: -148.017563 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -28.478 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: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -379.159826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.159826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.237225 (E_RNA) where: Base-Base interactions energy: -241.568 where: short stacking energy: -108.943 Base-Backbone interact. energy: 0.103 local terms energy: -137.771504 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -336.584120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.584120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.757405 (E_RNA) where: Base-Base interactions energy: -183.020 where: short stacking energy: -89.433 Base-Backbone interact. energy: -0.195 local terms energy: -153.542487 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -18.958 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: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -692.083095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.083095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.300232 (E_RNA) where: Base-Base interactions energy: -467.332 where: short stacking energy: -221.131 Base-Backbone interact. energy: -0.148 local terms energy: -224.819944 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -61.258 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -669.158456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.158456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.164766 (E_RNA) where: Base-Base interactions energy: -450.630 where: short stacking energy: -218.666 Base-Backbone interact. energy: -0.158 local terms energy: -218.376820 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -60.442 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -597.137817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.137817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.137817 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -183.602 Base-Backbone interact. energy: -0.538 local terms energy: -200.160378 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -622.282343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.282343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.468230 (E_RNA) where: Base-Base interactions energy: -409.749 where: short stacking energy: -178.339 Base-Backbone interact. energy: -1.084 local terms energy: -211.635232 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -52.826 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: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -506.825572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.825572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.069422 (E_RNA) where: Base-Base interactions energy: -323.294 where: short stacking energy: -167.224 Base-Backbone interact. energy: -1.372 local terms energy: -182.402817 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -44.675 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: 418 Temperature: 1.150000 Total energy: -562.283550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.283550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.808039 (E_RNA) where: Base-Base interactions energy: -388.850 where: short stacking energy: -182.687 Base-Backbone interact. energy: -1.337 local terms energy: -172.621882 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -450.309748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.309748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.408424 (E_RNA) where: Base-Base interactions energy: -275.993 where: short stacking energy: -142.734 Base-Backbone interact. energy: -0.325 local terms energy: -174.090027 where: bonds (distance) C4'-P energy: -38.522 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -347.375073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.375073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.546683 (E_RNA) where: Base-Base interactions energy: -203.277 where: short stacking energy: -109.131 Base-Backbone interact. energy: -0.220 local terms energy: -144.050442 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -354.660405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.660405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.898125 (E_RNA) where: Base-Base interactions energy: -219.332 where: short stacking energy: -116.447 Base-Backbone interact. energy: 2.391 local terms energy: -137.957155 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -26.844 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -384.707853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.707853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.188454 (E_RNA) where: Base-Base interactions energy: -232.340 where: short stacking energy: -118.892 Base-Backbone interact. energy: -0.837 local terms energy: -152.011266 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -19.181 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: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -674.901670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.901670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.933563 (E_RNA) where: Base-Base interactions energy: -460.146 where: short stacking energy: -231.547 Base-Backbone interact. energy: 0.509 local terms energy: -215.296671 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -35.775 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -65.956 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -679.480071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.480071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.759902 (E_RNA) where: Base-Base interactions energy: -469.974 where: short stacking energy: -234.519 Base-Backbone interact. energy: 0.584 local terms energy: -210.369517 where: bonds (distance) C4'-P energy: -36.403 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -67.179 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -637.046828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.046828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.226878 (E_RNA) where: Base-Base interactions energy: -422.805 where: short stacking energy: -194.746 Base-Backbone interact. energy: -1.459 local terms energy: -212.963751 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -56.454 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -604.923484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.923484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076822 (E_RNA) where: Base-Base interactions energy: -415.259 where: short stacking energy: -198.806 Base-Backbone interact. energy: -0.120 local terms energy: -189.697957 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -52.934 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: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -514.170050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.170050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.303282 (E_RNA) where: Base-Base interactions energy: -327.128 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.742 local terms energy: -186.433919 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -541.711440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.711440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.939966 (E_RNA) where: Base-Base interactions energy: -376.892 where: short stacking energy: -167.134 Base-Backbone interact. energy: -1.702 local terms energy: -163.346665 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -38.640 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: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -434.817162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.817162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.146868 (E_RNA) where: Base-Base interactions energy: -259.916 where: short stacking energy: -140.123 Base-Backbone interact. energy: -0.601 local terms energy: -174.629829 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -28.755 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: 3 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -369.457327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.457327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.669718 (E_RNA) where: Base-Base interactions energy: -220.218 where: short stacking energy: -110.687 Base-Backbone interact. energy: -0.470 local terms energy: -148.981800 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -342.459665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.459665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.579325 (E_RNA) where: Base-Base interactions energy: -198.760 where: short stacking energy: -107.537 Base-Backbone interact. energy: 0.721 local terms energy: -144.539736 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -18.172 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -337.909497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.909497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.951726 (E_RNA) where: Base-Base interactions energy: -204.353 where: short stacking energy: -88.826 Base-Backbone interact. energy: -0.537 local terms energy: -133.061836 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -13.879 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: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -692.401607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.401607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.686219 (E_RNA) where: Base-Base interactions energy: -464.413 where: short stacking energy: -227.239 Base-Backbone interact. energy: -0.206 local terms energy: -228.067515 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -69.010 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: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -673.897428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.897428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.348778 (E_RNA) where: Base-Base interactions energy: -451.090 where: short stacking energy: -225.279 Base-Backbone interact. energy: -0.746 local terms energy: -222.512359 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -68.657 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -613.053891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.053891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.068975 (E_RNA) where: Base-Base interactions energy: -417.662 where: short stacking energy: -182.621 Base-Backbone interact. energy: -0.530 local terms energy: -194.877247 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -50.146 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: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -606.939316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.939316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.163427 (E_RNA) where: Base-Base interactions energy: -415.978 where: short stacking energy: -187.805 Base-Backbone interact. energy: -1.115 local terms energy: -190.070448 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -55.288 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -620.739103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.739103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.167290 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -184.127 Base-Backbone interact. energy: 0.216 local terms energy: -186.203662 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -55.285 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -491.678194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.678194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.826607 (E_RNA) where: Base-Base interactions energy: -326.748 where: short stacking energy: -170.136 Base-Backbone interact. energy: -1.149 local terms energy: -163.929605 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -37.687 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: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -420.973182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.973182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.130162 (E_RNA) where: Base-Base interactions energy: -263.221 where: short stacking energy: -125.208 Base-Backbone interact. energy: 0.750 local terms energy: -158.658824 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -40.835 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -26.340 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: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -385.104296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.104296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.123423 (E_RNA) where: Base-Base interactions energy: -227.953 where: short stacking energy: -134.694 Base-Backbone interact. energy: 0.274 local terms energy: -157.444185 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -29.300 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: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -379.624610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.624610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.118349 (E_RNA) where: Base-Base interactions energy: -229.159 where: short stacking energy: -115.811 Base-Backbone interact. energy: 1.038 local terms energy: -151.997383 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -25.076 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: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -351.025259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.025259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.131011 (E_RNA) where: Base-Base interactions energy: -205.564 where: short stacking energy: -110.690 Base-Backbone interact. energy: -1.169 local terms energy: -144.397724 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -19.555 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: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -698.305231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.305231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.608218 (E_RNA) where: Base-Base interactions energy: -464.743 where: short stacking energy: -222.783 Base-Backbone interact. energy: -0.256 local terms energy: -233.608932 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -48.615 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -66.500 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -683.769125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.769125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.769125 (E_RNA) where: Base-Base interactions energy: -459.545 where: short stacking energy: -215.611 Base-Backbone interact. energy: -0.428 local terms energy: -223.795379 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -65.971 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -606.041444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.041444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.084568 (E_RNA) where: Base-Base interactions energy: -410.814 where: short stacking energy: -187.113 Base-Backbone interact. energy: -0.308 local terms energy: -194.962460 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -55.159 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: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -600.068378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.068378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.320167 (E_RNA) where: Base-Base interactions energy: -418.068 where: short stacking energy: -175.156 Base-Backbone interact. energy: 0.064 local terms energy: -182.315392 where: bonds (distance) C4'-P energy: -33.989 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -605.978724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.978724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.232516 (E_RNA) where: Base-Base interactions energy: -399.150 where: short stacking energy: -181.111 Base-Backbone interact. energy: -0.463 local terms energy: -206.620269 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.039 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: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -487.467601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.467601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.479162 (E_RNA) where: Base-Base interactions energy: -307.215 where: short stacking energy: -157.285 Base-Backbone interact. energy: -1.439 local terms energy: -178.824700 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -36.154 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -36.894 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: 7, replica: 6 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -421.427358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.427358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.521769 (E_RNA) where: Base-Base interactions energy: -261.388 where: short stacking energy: -144.655 Base-Backbone interact. energy: -0.480 local terms energy: -159.653781 where: bonds (distance) C4'-P energy: -37.230 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -379.520397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.520397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.639841 (E_RNA) where: Base-Base interactions energy: -232.438 where: short stacking energy: -132.041 Base-Backbone interact. energy: 1.890 local terms energy: -149.091634 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -26.896 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -360.828245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.828245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.025414 (E_RNA) where: Base-Base interactions energy: -221.418 where: short stacking energy: -121.018 Base-Backbone interact. energy: 2.113 local terms energy: -141.720823 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -21.221 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: 421 Temperature: 1.350000 Total energy: -349.496302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.496302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.720508 (E_RNA) where: Base-Base interactions energy: -201.449 where: short stacking energy: -106.302 Base-Backbone interact. energy: 0.101 local terms energy: -148.373143 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -22.626 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: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -692.341413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.341413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.737512 (E_RNA) where: Base-Base interactions energy: -466.795 where: short stacking energy: -236.473 Base-Backbone interact. energy: -0.362 local terms energy: -225.580065 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -66.350 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -679.566166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.566166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.711452 (E_RNA) where: Base-Base interactions energy: -451.310 where: short stacking energy: -233.543 Base-Backbone interact. energy: 0.677 local terms energy: -229.078984 where: bonds (distance) C4'-P energy: -36.754 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -70.448 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -616.501189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.501189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.622378 (E_RNA) where: Base-Base interactions energy: -420.699 where: short stacking energy: -191.513 Base-Backbone interact. energy: 0.230 local terms energy: -196.154057 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -606.586530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.586530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.034302 (E_RNA) where: Base-Base interactions energy: -420.460 where: short stacking energy: -210.912 Base-Backbone interact. energy: 0.615 local terms energy: -187.188737 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -55.314 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: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -595.615596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.615596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.714345 (E_RNA) where: Base-Base interactions energy: -394.468 where: short stacking energy: -169.928 Base-Backbone interact. energy: -0.585 local terms energy: -200.661194 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -44.976 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: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -485.574312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.574312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.961725 (E_RNA) where: Base-Base interactions energy: -311.838 where: short stacking energy: -145.805 Base-Backbone interact. energy: 1.003 local terms energy: -175.127003 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -424.408004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.408004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.412496 (E_RNA) where: Base-Base interactions energy: -266.708 where: short stacking energy: -121.344 Base-Backbone interact. energy: -0.348 local terms energy: -157.356631 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -31.199 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: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -364.868526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.868526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.065400 (E_RNA) where: Base-Base interactions energy: -213.752 where: short stacking energy: -106.975 Base-Backbone interact. energy: 0.037 local terms energy: -151.350839 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -18.260 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: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -374.806815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.806815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.185415 (E_RNA) where: Base-Base interactions energy: -218.279 where: short stacking energy: -114.594 Base-Backbone interact. energy: -0.236 local terms energy: -156.670362 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -342.826227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.826227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.128533 (E_RNA) where: Base-Base interactions energy: -191.803 where: short stacking energy: -105.899 Base-Backbone interact. energy: -0.441 local terms energy: -150.885241 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -18.696 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: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -689.267163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.267163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.288610 (E_RNA) where: Base-Base interactions energy: -467.274 where: short stacking energy: -233.535 Base-Backbone interact. energy: 0.196 local terms energy: -222.210542 where: bonds (distance) C4'-P energy: -37.947 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -67.765 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -625.873345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.873345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.920068 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -196.440 Base-Backbone interact. energy: -0.320 local terms energy: -196.812309 where: bonds (distance) C4'-P energy: -34.668 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -57.256 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -661.309410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.309410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.364628 (E_RNA) where: Base-Base interactions energy: -433.466 where: short stacking energy: -222.409 Base-Backbone interact. energy: -0.370 local terms energy: -227.528060 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -69.429 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: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -615.553967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.553967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.638602 (E_RNA) where: Base-Base interactions energy: -404.568 where: short stacking energy: -175.854 Base-Backbone interact. energy: -0.827 local terms energy: -210.243767 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -46.978 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: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -577.013496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.013496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.098390 (E_RNA) where: Base-Base interactions energy: -399.533 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.600 local terms energy: -176.965785 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -497.939429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.939429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.024510 (E_RNA) where: Base-Base interactions energy: -314.714 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.425 local terms energy: -182.885900 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -439.464889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.464889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.649622 (E_RNA) where: Base-Base interactions energy: -279.462 where: short stacking energy: -127.995 Base-Backbone interact. energy: -1.359 local terms energy: -158.828484 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -368.925280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.925280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.254645 (E_RNA) where: Base-Base interactions energy: -214.822 where: short stacking energy: -113.891 Base-Backbone interact. energy: -0.241 local terms energy: -154.191812 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -40.826 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -353.315078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.315078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.439287 (E_RNA) where: Base-Base interactions energy: -212.391 where: short stacking energy: -117.524 Base-Backbone interact. energy: -0.101 local terms energy: -140.947571 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -28.958 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: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -347.855856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.855856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.102107 (E_RNA) where: Base-Base interactions energy: -226.664 where: short stacking energy: -126.638 Base-Backbone interact. energy: -0.366 local terms energy: -121.071652 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -18.850 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: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -705.995136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.995136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.029440 (E_RNA) where: Base-Base interactions energy: -469.732 where: short stacking energy: -223.049 Base-Backbone interact. energy: -0.132 local terms energy: -236.165659 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -66.684 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: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -646.472836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.472836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.519207 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -205.219 Base-Backbone interact. energy: -0.603 local terms energy: -202.080802 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -55.340 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: 424 Temperature: 1.000000 Total energy: -657.542934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.542934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.720960 (E_RNA) where: Base-Base interactions energy: -435.712 where: short stacking energy: -221.595 Base-Backbone interact. energy: 0.419 local terms energy: -222.428545 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -66.082 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -592.478352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821078 (E_RNA) where: Base-Base interactions energy: -398.152 where: short stacking energy: -171.251 Base-Backbone interact. energy: 1.110 local terms energy: -195.778629 where: bonds (distance) C4'-P energy: -37.176 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -43.567 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -587.510856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.510856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.872086 (E_RNA) where: Base-Base interactions energy: -405.033 where: short stacking energy: -179.638 Base-Backbone interact. energy: -0.945 local terms energy: -181.894588 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -52.867 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -478.689309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.689309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.820598 (E_RNA) where: Base-Base interactions energy: -312.511 where: short stacking energy: -155.482 Base-Backbone interact. energy: 0.555 local terms energy: -166.864751 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -444.742262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.742262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.911219 (E_RNA) where: Base-Base interactions energy: -283.826 where: short stacking energy: -124.821 Base-Backbone interact. energy: -0.806 local terms energy: -160.279228 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -361.090565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.090565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.433531 (E_RNA) where: Base-Base interactions energy: -207.850 where: short stacking energy: -114.383 Base-Backbone interact. energy: -0.017 local terms energy: -153.566288 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -19.016 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -333.398846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.398846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.216260 (E_RNA) where: Base-Base interactions energy: -201.351 where: short stacking energy: -108.599 Base-Backbone interact. energy: 0.928 local terms energy: -133.793640 where: bonds (distance) C4'-P energy: -32.928 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -303.945432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.945432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.029491 (E_RNA) where: Base-Base interactions energy: -181.713 where: short stacking energy: -90.200 Base-Backbone interact. energy: -1.260 local terms energy: -121.056217 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -5.468 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: 425 Temperature: 0.900000 Total energy: -690.659064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.659064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.687985 (E_RNA) where: Base-Base interactions energy: -466.027 where: short stacking energy: -220.449 Base-Backbone interact. energy: 1.342 local terms energy: -226.003400 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -676.559859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.559859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.559859 (E_RNA) where: Base-Base interactions energy: -459.111 where: short stacking energy: -219.768 Base-Backbone interact. energy: -0.138 local terms energy: -217.311236 where: bonds (distance) C4'-P energy: -37.939 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -62.032 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -626.409043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.409043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.511747 (E_RNA) where: Base-Base interactions energy: -434.725 where: short stacking energy: -193.333 Base-Backbone interact. energy: -0.706 local terms energy: -191.080292 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -48.798 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: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -613.766158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.766158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.116804 (E_RNA) where: Base-Base interactions energy: -425.316 where: short stacking energy: -196.234 Base-Backbone interact. energy: -0.468 local terms energy: -188.332611 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -573.445762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.445762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.059583 (E_RNA) where: Base-Base interactions energy: -409.808 where: short stacking energy: -190.932 Base-Backbone interact. energy: -0.715 local terms energy: -163.536190 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -431.581632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.581632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.796063 (E_RNA) where: Base-Base interactions energy: -270.501 where: short stacking energy: -130.531 Base-Backbone interact. energy: -0.571 local terms energy: -160.724170 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -25.206 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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -455.705025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.705025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.873020 (E_RNA) where: Base-Base interactions energy: -296.201 where: short stacking energy: -139.592 Base-Backbone interact. energy: 0.253 local terms energy: -159.925141 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -37.007 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -380.388657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.388657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.568143 (E_RNA) where: Base-Base interactions energy: -239.740 where: short stacking energy: -120.033 Base-Backbone interact. energy: 0.578 local terms energy: -141.406681 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -32.784 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: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -351.831140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.831140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.058813 (E_RNA) where: Base-Base interactions energy: -199.524 where: short stacking energy: -109.673 Base-Backbone interact. energy: -0.336 local terms energy: -152.199084 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -16.844 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: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -324.756713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.756713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.165424 (E_RNA) where: Base-Base interactions energy: -202.154 where: short stacking energy: -118.765 Base-Backbone interact. energy: 0.253 local terms energy: -123.264779 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -687.958797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.958797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.246355 (E_RNA) where: Base-Base interactions energy: -457.022 where: short stacking energy: -222.328 Base-Backbone interact. energy: -0.965 local terms energy: -230.259678 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -62.263 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -678.402524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.402524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.723302 (E_RNA) where: Base-Base interactions energy: -451.612 where: short stacking energy: -223.926 Base-Backbone interact. energy: -0.877 local terms energy: -226.233967 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -65.295 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: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -628.312779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.312779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.323627 (E_RNA) where: Base-Base interactions energy: -433.625 where: short stacking energy: -191.789 Base-Backbone interact. energy: -0.728 local terms energy: -193.970547 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -39.018 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -50.426 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: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -590.196055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.196055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.210578 (E_RNA) where: Base-Base interactions energy: -392.447 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.969 local terms energy: -196.794727 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -37.256 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -584.478462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.478462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.777917 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -183.393 Base-Backbone interact. energy: -0.596 local terms energy: -159.382956 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -430.436617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.436617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.589462 (E_RNA) where: Base-Base interactions energy: -274.678 where: short stacking energy: -141.707 Base-Backbone interact. energy: -0.339 local terms energy: -155.572075 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -38.588 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -23.618 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: 426 Temperature: 1.200000 Total energy: -432.732832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.732832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.221955 (E_RNA) where: Base-Base interactions energy: -276.929 where: short stacking energy: -131.520 Base-Backbone interact. energy: -0.945 local terms energy: -155.347405 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -396.448836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.448836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.678120 (E_RNA) where: Base-Base interactions energy: -249.100 where: short stacking energy: -126.914 Base-Backbone interact. energy: 1.103 local terms energy: -148.681418 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -33.109 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: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -353.533301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.533301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.915069 (E_RNA) where: Base-Base interactions energy: -196.694 where: short stacking energy: -100.565 Base-Backbone interact. energy: -0.522 local terms energy: -156.698956 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -24.208 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: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -307.800088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.800088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.425643 (E_RNA) where: Base-Base interactions energy: -187.570 where: short stacking energy: -82.520 Base-Backbone interact. energy: 1.182 local terms energy: -122.037802 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -11.707 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: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -704.011412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.011412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.178517 (E_RNA) where: Base-Base interactions energy: -470.062 where: short stacking energy: -227.318 Base-Backbone interact. energy: 0.264 local terms energy: -234.380534 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -72.373 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -684.985148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.985148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.058989 (E_RNA) where: Base-Base interactions energy: -460.820 where: short stacking energy: -225.624 Base-Backbone interact. energy: -0.730 local terms energy: -223.508693 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -70.431 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: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -642.404313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.404313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.472553 (E_RNA) where: Base-Base interactions energy: -440.187 where: short stacking energy: -207.947 Base-Backbone interact. energy: -0.890 local terms energy: -201.395642 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -597.387259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.387259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.485172 (E_RNA) where: Base-Base interactions energy: -399.805 where: short stacking energy: -194.005 Base-Backbone interact. energy: -1.108 local terms energy: -196.572660 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -54.525 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: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -586.733596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.733596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.030108 (E_RNA) where: Base-Base interactions energy: -407.970 where: short stacking energy: -191.658 Base-Backbone interact. energy: -0.363 local terms energy: -178.696812 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -48.090 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: 427 Temperature: 1.150000 Total energy: -448.945531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.945531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.202690 (E_RNA) where: Base-Base interactions energy: -283.972 where: short stacking energy: -146.225 Base-Backbone interact. energy: -0.333 local terms energy: -164.896699 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -428.291655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.291655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.393356 (E_RNA) where: Base-Base interactions energy: -273.322 where: short stacking energy: -132.831 Base-Backbone interact. energy: 0.995 local terms energy: -156.065995 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -27.204 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -400.826941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.826941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.950124 (E_RNA) where: Base-Base interactions energy: -252.812 where: short stacking energy: -126.208 Base-Backbone interact. energy: 1.090 local terms energy: -149.227362 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -348.315561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.315561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.442652 (E_RNA) where: Base-Base interactions energy: -199.910 where: short stacking energy: -105.689 Base-Backbone interact. energy: 0.429 local terms energy: -148.962315 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -22.287 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: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -347.997629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.997629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.495058 (E_RNA) where: Base-Base interactions energy: -223.465 where: short stacking energy: -114.204 Base-Backbone interact. energy: -0.782 local terms energy: -124.248518 where: bonds (distance) C4'-P energy: -35.762 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -708.838703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.838703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.935008 (E_RNA) where: Base-Base interactions energy: -472.717 where: short stacking energy: -225.169 Base-Backbone interact. energy: 0.947 local terms energy: -237.164948 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -68.634 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: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -692.337272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.337272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.337272 (E_RNA) where: Base-Base interactions energy: -459.512 where: short stacking energy: -219.611 Base-Backbone interact. energy: -0.663 local terms energy: -232.161995 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -69.050 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -629.531877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.531877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.582255 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -203.384 Base-Backbone interact. energy: 1.063 local terms energy: -217.587129 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -56.160 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -610.423087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.423087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.423087 (E_RNA) where: Base-Base interactions energy: -422.675 where: short stacking energy: -191.825 Base-Backbone interact. energy: 1.195 local terms energy: -188.943251 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -54.918 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: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -564.850928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.850928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.210005 (E_RNA) where: Base-Base interactions energy: -384.485 where: short stacking energy: -180.080 Base-Backbone interact. energy: 0.102 local terms energy: -180.827873 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -38.616 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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -447.740665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.740665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.861032 (E_RNA) where: Base-Base interactions energy: -293.759 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.503 local terms energy: -153.598897 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -438.089519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.089519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.828219 (E_RNA) where: Base-Base interactions energy: -269.331 where: short stacking energy: -131.950 Base-Backbone interact. energy: -0.935 local terms energy: -168.562203 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -381.094101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.094101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.215182 (E_RNA) where: Base-Base interactions energy: -230.047 where: short stacking energy: -122.327 Base-Backbone interact. energy: -0.748 local terms energy: -150.419839 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -28.252 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: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -335.355402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.355402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.492295 (E_RNA) where: Base-Base interactions energy: -192.185 where: short stacking energy: -97.167 Base-Backbone interact. energy: -0.537 local terms energy: -142.771085 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -14.822 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: 10, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -371.077304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.077304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.711229 (E_RNA) where: Base-Base interactions energy: -219.909 where: short stacking energy: -106.649 Base-Backbone interact. energy: 2.207 local terms energy: -154.009492 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -700.216503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.216503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.434131 (E_RNA) where: Base-Base interactions energy: -472.956 where: short stacking energy: -230.565 Base-Backbone interact. energy: -0.854 local terms energy: -226.624424 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -63.213 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: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -682.429077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.429077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.513187 (E_RNA) where: Base-Base interactions energy: -456.849 where: short stacking energy: -207.754 Base-Backbone interact. energy: -0.288 local terms energy: -225.376221 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -62.853 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: 429 Temperature: 1.000000 Total energy: -624.530723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.530723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.703449 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -180.314 Base-Backbone interact. energy: 1.262 local terms energy: -204.551338 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -50.802 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: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -618.476032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.476032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.646674 (E_RNA) where: Base-Base interactions energy: -421.720 where: short stacking energy: -193.756 Base-Backbone interact. energy: -1.438 local terms energy: -195.488604 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -39.707 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -567.629380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.629380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.676676 (E_RNA) where: Base-Base interactions energy: -388.578 where: short stacking energy: -178.311 Base-Backbone interact. energy: -0.579 local terms energy: -178.519786 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -43.195 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -459.986899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.986899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.207670 (E_RNA) where: Base-Base interactions energy: -288.035 where: short stacking energy: -139.399 Base-Backbone interact. energy: -1.361 local terms energy: -170.811093 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -384.329318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.329318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.334458 (E_RNA) where: Base-Base interactions energy: -234.049 where: short stacking energy: -109.738 Base-Backbone interact. energy: -1.089 local terms energy: -149.197025 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -19.020 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: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -378.411497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.411497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.556724 (E_RNA) where: Base-Base interactions energy: -221.398 where: short stacking energy: -105.446 Base-Backbone interact. energy: 0.279 local terms energy: -157.437907 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -17.068 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: 8 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -375.431071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.431071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.462374 (E_RNA) where: Base-Base interactions energy: -220.369 where: short stacking energy: -110.613 Base-Backbone interact. energy: 1.103 local terms energy: -156.195754 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -40.161 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -18.157 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: 10, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -338.369878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.369878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.419361 (E_RNA) where: Base-Base interactions energy: -196.094 where: short stacking energy: -89.241 Base-Backbone interact. energy: -0.601 local terms energy: -141.724341 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -17.423 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: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -684.694425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.694425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.719943 (E_RNA) where: Base-Base interactions energy: -467.913 where: short stacking energy: -234.003 Base-Backbone interact. energy: -0.236 local terms energy: -216.570767 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -62.749 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -669.392541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.392541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.626999 (E_RNA) where: Base-Base interactions energy: -452.143 where: short stacking energy: -220.709 Base-Backbone interact. energy: -1.253 local terms energy: -216.230958 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -639.296006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.296006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.427382 (E_RNA) where: Base-Base interactions energy: -438.004 where: short stacking energy: -208.123 Base-Backbone interact. energy: 0.409 local terms energy: -201.833089 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -36.271 tors. eta vs tors. theta energy: -55.238 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -603.175536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.175536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.522817 (E_RNA) where: Base-Base interactions energy: -417.164 where: short stacking energy: -183.932 Base-Backbone interact. energy: 0.341 local terms energy: -186.699993 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -42.306 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: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -571.002353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.002353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.034547 (E_RNA) where: Base-Base interactions energy: -380.739 where: short stacking energy: -162.699 Base-Backbone interact. energy: -1.809 local terms energy: -188.486307 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -519.187222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.187222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.478301 (E_RNA) where: Base-Base interactions energy: -329.399 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.553 local terms energy: -189.526706 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -30.637 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -390.297397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.297397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.493548 (E_RNA) where: Base-Base interactions energy: -238.698 where: short stacking energy: -123.928 Base-Backbone interact. energy: -1.271 local terms energy: -150.524397 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -30.654 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -357.415037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.415037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.688305 (E_RNA) where: Base-Base interactions energy: -215.841 where: short stacking energy: -122.313 Base-Backbone interact. energy: 0.105 local terms energy: -141.951843 where: bonds (distance) C4'-P energy: -34.556 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -18.778 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: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -358.954864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.954864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.021581 (E_RNA) where: Base-Base interactions energy: -221.376 where: short stacking energy: -110.614 Base-Backbone interact. energy: -1.678 local terms energy: -135.967669 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -18.378 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: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -324.163833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.163833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.509332 (E_RNA) where: Base-Base interactions energy: -190.312 where: short stacking energy: -92.276 Base-Backbone interact. energy: -0.917 local terms energy: -133.279919 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -12.050 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: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -696.936292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.936292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.982010 (E_RNA) where: Base-Base interactions energy: -462.975 where: short stacking energy: -224.519 Base-Backbone interact. energy: -0.755 local terms energy: -233.252648 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -64.730 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -679.348571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.348571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.510041 (E_RNA) where: Base-Base interactions energy: -461.113 where: short stacking energy: -217.048 Base-Backbone interact. energy: -0.665 local terms energy: -217.731701 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -60.268 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: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -630.962715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.962715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.397345 (E_RNA) where: Base-Base interactions energy: -416.200 where: short stacking energy: -190.668 Base-Backbone interact. energy: -1.086 local terms energy: -214.111931 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -59.445 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: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -576.996700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.996700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.037467 (E_RNA) where: Base-Base interactions energy: -408.703 where: short stacking energy: -187.207 Base-Backbone interact. energy: -0.483 local terms energy: -167.852110 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -577.485655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.485655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.890574 (E_RNA) where: Base-Base interactions energy: -383.061 where: short stacking energy: -178.074 Base-Backbone interact. energy: -0.442 local terms energy: -194.387696 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -48.627 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: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -487.658129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.658129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.114600 (E_RNA) where: Base-Base interactions energy: -312.104 where: short stacking energy: -161.548 Base-Backbone interact. energy: 0.374 local terms energy: -176.384963 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -43.838 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: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -376.153734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.153734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.386794 (E_RNA) where: Base-Base interactions energy: -215.434 where: short stacking energy: -116.829 Base-Backbone interact. energy: -0.421 local terms energy: -160.531959 where: bonds (distance) C4'-P energy: -37.391 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -22.417 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: 431 Temperature: 1.250000 Total energy: -401.725508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.725508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.171750 (E_RNA) where: Base-Base interactions energy: -251.602 where: short stacking energy: -133.259 Base-Backbone interact. energy: -0.999 local terms energy: -149.570146 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -357.257434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.257434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.580439 (E_RNA) where: Base-Base interactions energy: -208.514 where: short stacking energy: -112.480 Base-Backbone interact. energy: -0.763 local terms energy: -148.303780 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -19.408 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: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -337.896658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.896658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.075190 (E_RNA) where: Base-Base interactions energy: -194.064 where: short stacking energy: -102.105 Base-Backbone interact. energy: -0.146 local terms energy: -143.865289 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -25.042 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: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -693.570273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.570273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.000849 (E_RNA) where: Base-Base interactions energy: -476.429 where: short stacking energy: -214.972 Base-Backbone interact. energy: -0.437 local terms energy: -217.134475 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -34.520 tors. eta vs tors. theta energy: -57.194 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -687.959787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.959787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.017379 (E_RNA) where: Base-Base interactions energy: -461.316 where: short stacking energy: -232.338 Base-Backbone interact. energy: -0.848 local terms energy: -225.853345 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -66.422 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -639.613705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.613705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.739734 (E_RNA) where: Base-Base interactions energy: -446.227 where: short stacking energy: -213.748 Base-Backbone interact. energy: -0.798 local terms energy: -192.714692 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -53.115 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: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -592.457900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.457900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.649224 (E_RNA) where: Base-Base interactions energy: -401.205 where: short stacking energy: -187.543 Base-Backbone interact. energy: -1.069 local terms energy: -190.374966 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -49.379 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: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -560.414974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.414974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.414974 (E_RNA) where: Base-Base interactions energy: -378.079 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.962 local terms energy: -181.374260 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -39.415 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -43.571 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: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -507.394892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.394892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.492005 (E_RNA) where: Base-Base interactions energy: -321.704 where: short stacking energy: -154.221 Base-Backbone interact. energy: -1.906 local terms energy: -183.881646 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -386.761997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.761997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.099754 (E_RNA) where: Base-Base interactions energy: -218.872 where: short stacking energy: -107.861 Base-Backbone interact. energy: 2.641 local terms energy: -170.869064 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -26.211 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: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -383.291981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.291981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.341977 (E_RNA) where: Base-Base interactions energy: -239.777 where: short stacking energy: -124.964 Base-Backbone interact. energy: -0.216 local terms energy: -143.349637 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -21.217 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: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -341.424958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.424958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.759814 (E_RNA) where: Base-Base interactions energy: -206.360 where: short stacking energy: -92.046 Base-Backbone interact. energy: -1.265 local terms energy: -134.134768 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -8.475 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: 432 Temperature: 1.350000 Total energy: -329.993489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.993489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.131270 (E_RNA) where: Base-Base interactions energy: -200.733 where: short stacking energy: -103.990 Base-Backbone interact. energy: 1.059 local terms energy: -130.457506 where: bonds (distance) C4'-P energy: -34.724 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -11.711 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: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -694.430301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.430301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.644669 (E_RNA) where: Base-Base interactions energy: -463.963 where: short stacking energy: -222.505 Base-Backbone interact. energy: -0.178 local terms energy: -230.503200 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -63.105 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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -658.966753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.966753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.039144 (E_RNA) where: Base-Base interactions energy: -442.457 where: short stacking energy: -208.842 Base-Backbone interact. energy: -0.229 local terms energy: -216.353452 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -58.034 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -662.242475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.242475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.425974 (E_RNA) where: Base-Base interactions energy: -439.376 where: short stacking energy: -206.175 Base-Backbone interact. energy: -0.478 local terms energy: -222.571005 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -66.521 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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -553.033045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.033045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.219579 (E_RNA) where: Base-Base interactions energy: -377.823 where: short stacking energy: -165.765 Base-Backbone interact. energy: 0.167 local terms energy: -175.563564 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -40.559 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: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -588.232819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.232819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.702451 (E_RNA) where: Base-Base interactions energy: -387.261 where: short stacking energy: -176.209 Base-Backbone interact. energy: -1.158 local terms energy: -200.283330 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -45.916 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: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -498.246421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.246421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.310589 (E_RNA) where: Base-Base interactions energy: -328.666 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.757 local terms energy: -168.887481 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -38.864 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: 433 Temperature: 1.200000 Total energy: -412.742479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.742479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.742479 (E_RNA) where: Base-Base interactions energy: -254.002 where: short stacking energy: -121.158 Base-Backbone interact. energy: -1.057 local terms energy: -157.683554 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -23.946 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: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -398.820855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.820855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.876703 (E_RNA) where: Base-Base interactions energy: -254.347 where: short stacking energy: -125.691 Base-Backbone interact. energy: -1.201 local terms energy: -143.328701 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -19.837 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: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -340.327547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.327547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.485960 (E_RNA) where: Base-Base interactions energy: -203.073 where: short stacking energy: -108.867 Base-Backbone interact. energy: -0.490 local terms energy: -136.923467 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -21.444 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: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -327.050178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.050178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.348561 (E_RNA) where: Base-Base interactions energy: -200.187 where: short stacking energy: -111.294 Base-Backbone interact. energy: -0.074 local terms energy: -127.087948 where: bonds (distance) C4'-P energy: -32.178 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -656.932847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.932847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.032580 (E_RNA) where: Base-Base interactions energy: -442.788 where: short stacking energy: -215.890 Base-Backbone interact. energy: -2.399 local terms energy: -211.844928 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -62.335 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -686.298003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.298003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.326120 (E_RNA) where: Base-Base interactions energy: -459.834 where: short stacking energy: -231.367 Base-Backbone interact. energy: -0.118 local terms energy: -226.374762 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -69.381 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: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -689.959765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.959765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.179449 (E_RNA) where: Base-Base interactions energy: -464.166 where: short stacking energy: -228.871 Base-Backbone interact. energy: -1.131 local terms energy: -224.882354 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -35.727 tors. eta vs tors. theta energy: -68.755 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: 434 Temperature: 1.050000 Total energy: -613.865014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.865014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.142066 (E_RNA) where: Base-Base interactions energy: -422.238 where: short stacking energy: -198.972 Base-Backbone interact. energy: -0.535 local terms energy: -191.368440 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -35.058 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -51.912 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: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -574.627891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.627891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.666998 (E_RNA) where: Base-Base interactions energy: -379.449 where: short stacking energy: -177.481 Base-Backbone interact. energy: -1.343 local terms energy: -193.874274 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -48.346 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: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -474.993379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.993379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.254690 (E_RNA) where: Base-Base interactions energy: -316.086 where: short stacking energy: -146.983 Base-Backbone interact. energy: -0.726 local terms energy: -158.441936 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -33.503 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: 434 Temperature: 1.200000 Total energy: -403.827837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.827837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.132173 (E_RNA) where: Base-Base interactions energy: -242.496 where: short stacking energy: -126.026 Base-Backbone interact. energy: -0.395 local terms energy: -161.241207 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -30.494 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: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -381.031600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.031600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.147941 (E_RNA) where: Base-Base interactions energy: -236.318 where: short stacking energy: -122.467 Base-Backbone interact. energy: -0.351 local terms energy: -144.479417 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -36.566 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -344.804453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.804453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.950206 (E_RNA) where: Base-Base interactions energy: -201.336 where: short stacking energy: -105.352 Base-Backbone interact. energy: 0.570 local terms energy: -144.184636 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -19.047 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: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -333.237531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.237531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.706700 (E_RNA) where: Base-Base interactions energy: -197.515 where: short stacking energy: -95.418 Base-Backbone interact. energy: 3.040 local terms energy: -139.232134 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -10.946 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: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -667.063028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.063028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.327421 (E_RNA) where: Base-Base interactions energy: -453.103 where: short stacking energy: -219.738 Base-Backbone interact. energy: -0.204 local terms energy: -214.019912 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -60.016 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: 435 Temperature: 0.950000 Total energy: -684.567672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.567672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.719084 (E_RNA) where: Base-Base interactions energy: -476.763 where: short stacking energy: -229.357 Base-Backbone interact. energy: -0.183 local terms energy: -207.773465 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -63.256 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: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -662.032261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.032261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.110328 (E_RNA) where: Base-Base interactions energy: -445.172 where: short stacking energy: -211.692 Base-Backbone interact. energy: 0.636 local terms energy: -217.575208 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -66.916 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -570.633930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.633930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.707226 (E_RNA) where: Base-Base interactions energy: -387.225 where: short stacking energy: -179.308 Base-Backbone interact. energy: -0.512 local terms energy: -182.970381 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -583.088357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.088357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.129782 (E_RNA) where: Base-Base interactions energy: -397.709 where: short stacking energy: -189.729 Base-Backbone interact. energy: 0.082 local terms energy: -186.502943 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -45.674 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: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -409.062263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.062263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.423918 (E_RNA) where: Base-Base interactions energy: -252.297 where: short stacking energy: -124.609 Base-Backbone interact. energy: 1.789 local terms energy: -158.915517 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -20.696 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: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -437.817774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.817774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.112190 (E_RNA) where: Base-Base interactions energy: -279.739 where: short stacking energy: -139.026 Base-Backbone interact. energy: -1.817 local terms energy: -156.556648 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -373.668897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.668897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.749850 (E_RNA) where: Base-Base interactions energy: -235.679 where: short stacking energy: -117.945 Base-Backbone interact. energy: 3.061 local terms energy: -141.131340 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -19.656 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: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -330.472403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.472403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.627965 (E_RNA) where: Base-Base interactions energy: -181.636 where: short stacking energy: -89.694 Base-Backbone interact. energy: -0.380 local terms energy: -148.612276 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -15.388 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: 435 Temperature: 1.350000 Total energy: -336.869860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.869860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.980623 (E_RNA) where: Base-Base interactions energy: -207.137 where: short stacking energy: -112.067 Base-Backbone interact. energy: -0.967 local terms energy: -128.877088 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -24.112 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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -688.001616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.001616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.104126 (E_RNA) where: Base-Base interactions energy: -464.058 where: short stacking energy: -220.806 Base-Backbone interact. energy: -1.203 local terms energy: -222.843538 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -65.641 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: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -660.008742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.008742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.367015 (E_RNA) where: Base-Base interactions energy: -450.846 where: short stacking energy: -218.705 Base-Backbone interact. energy: -0.849 local terms energy: -208.671900 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -61.085 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: 436 Temperature: 1.000000 Total energy: -621.142552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.142552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.142552 (E_RNA) where: Base-Base interactions energy: -430.122 where: short stacking energy: -207.231 Base-Backbone interact. energy: -0.460 local terms energy: -190.560282 where: bonds (distance) C4'-P energy: -33.276 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -55.883 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: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -640.874563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.874563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.166005 (E_RNA) where: Base-Base interactions energy: -422.136 where: short stacking energy: -207.312 Base-Backbone interact. energy: -0.389 local terms energy: -218.640647 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -62.004 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -588.225551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.225551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.832482 (E_RNA) where: Base-Base interactions energy: -391.491 where: short stacking energy: -186.743 Base-Backbone interact. energy: -1.703 local terms energy: -195.638615 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -440.956601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.956601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.269405 (E_RNA) where: Base-Base interactions energy: -266.407 where: short stacking energy: -142.516 Base-Backbone interact. energy: -0.171 local terms energy: -174.691266 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -457.115743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.115743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.319976 (E_RNA) where: Base-Base interactions energy: -279.826 where: short stacking energy: -141.258 Base-Backbone interact. energy: 0.405 local terms energy: -177.899074 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -370.830933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.830933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.819880 (E_RNA) where: Base-Base interactions energy: -216.772 where: short stacking energy: -122.543 Base-Backbone interact. energy: 0.173 local terms energy: -155.220930 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -344.950068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.950068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.170569 (E_RNA) where: Base-Base interactions energy: -210.601 where: short stacking energy: -112.937 Base-Backbone interact. energy: -0.087 local terms energy: -134.481887 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -17.481 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: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -338.923919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.923919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.086031 (E_RNA) where: Base-Base interactions energy: -198.699 where: short stacking energy: -97.808 Base-Backbone interact. energy: -0.412 local terms energy: -139.975097 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -9.641 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: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -671.951298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.951298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.085537 (E_RNA) where: Base-Base interactions energy: -452.002 where: short stacking energy: -213.805 Base-Backbone interact. energy: -0.935 local terms energy: -219.148367 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -59.243 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: 437 Temperature: 0.950000 Total energy: -681.546238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.546238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.611795 (E_RNA) where: Base-Base interactions energy: -445.771 where: short stacking energy: -217.361 Base-Backbone interact. energy: -0.439 local terms energy: -235.402360 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -66.157 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -618.997799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.997799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.062576 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -189.701 Base-Backbone interact. energy: 0.446 local terms energy: -208.464715 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -57.490 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: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -620.341412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.341412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.475040 (E_RNA) where: Base-Base interactions energy: -413.173 where: short stacking energy: -202.748 Base-Backbone interact. energy: -0.023 local terms energy: -207.279595 where: bonds (distance) C4'-P energy: -41.362 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -63.263 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: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -562.711401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.711401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.888712 (E_RNA) where: Base-Base interactions energy: -392.781 where: short stacking energy: -181.167 Base-Backbone interact. energy: -0.873 local terms energy: -169.234824 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -483.363751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.363751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.608841 (E_RNA) where: Base-Base interactions energy: -323.965 where: short stacking energy: -152.369 Base-Backbone interact. energy: -0.785 local terms energy: -158.858855 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -36.541 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -435.463025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.463025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.886267 (E_RNA) where: Base-Base interactions energy: -272.043 where: short stacking energy: -149.445 Base-Backbone interact. energy: 0.254 local terms energy: -164.096570 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -34.306 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: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -365.145793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.145793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.304773 (E_RNA) where: Base-Base interactions energy: -217.265 where: short stacking energy: -113.890 Base-Backbone interact. energy: -0.981 local terms energy: -147.058974 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -38.070 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -22.013 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: 437 Temperature: 1.300000 Total energy: -359.592849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.592849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.963359 (E_RNA) where: Base-Base interactions energy: -224.641 where: short stacking energy: -117.911 Base-Backbone interact. energy: 2.204 local terms energy: -137.527125 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -26.360 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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -324.638123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.638123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.775164 (E_RNA) where: Base-Base interactions energy: -195.382 where: short stacking energy: -96.510 Base-Backbone interact. energy: -0.488 local terms energy: -128.905289 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -20.510 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: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -699.228627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.228627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.265506 (E_RNA) where: Base-Base interactions energy: -471.915 where: short stacking energy: -224.877 Base-Backbone interact. energy: -0.154 local terms energy: -227.196391 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -67.175 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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -650.735831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.735831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.944857 (E_RNA) where: Base-Base interactions energy: -445.245 where: short stacking energy: -199.751 Base-Backbone interact. energy: -0.275 local terms energy: -205.425395 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -36.392 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -60.766 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: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -627.971779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.971779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.014725 (E_RNA) where: Base-Base interactions energy: -418.780 where: short stacking energy: -200.318 Base-Backbone interact. energy: 0.068 local terms energy: -209.302281 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -59.588 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: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -599.325083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.325083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.491020 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -188.902 Base-Backbone interact. energy: 0.139 local terms energy: -183.677406 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -57.009 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -580.318917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.318917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.381288 (E_RNA) where: Base-Base interactions energy: -380.039 where: short stacking energy: -164.925 Base-Backbone interact. energy: -0.054 local terms energy: -200.288315 where: bonds (distance) C4'-P energy: -41.514 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -45.692 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: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -507.361928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.361928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.433431 (E_RNA) where: Base-Base interactions energy: -338.599 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.165 local terms energy: -168.670121 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -44.513 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: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -416.796998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.796998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.055678 (E_RNA) where: Base-Base interactions energy: -260.077 where: short stacking energy: -134.277 Base-Backbone interact. energy: -0.270 local terms energy: -156.708340 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -34.928 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: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -351.684233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.684233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.966918 (E_RNA) where: Base-Base interactions energy: -223.986 where: short stacking energy: -105.933 Base-Backbone interact. energy: -0.510 local terms energy: -127.470830 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -12.811 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -360.803881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.803881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.838778 (E_RNA) where: Base-Base interactions energy: -218.525 where: short stacking energy: -113.371 Base-Backbone interact. energy: 0.453 local terms energy: -142.767006 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -17.533 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -332.177876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.177876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.515316 (E_RNA) where: Base-Base interactions energy: -182.899 where: short stacking energy: -86.689 Base-Backbone interact. energy: 0.007 local terms energy: -149.623055 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -17.739 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: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -692.109418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.109418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.395524 (E_RNA) where: Base-Base interactions energy: -463.291 where: short stacking energy: -232.958 Base-Backbone interact. energy: -0.830 local terms energy: -228.275433 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -64.073 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: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -640.321478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.321478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.382141 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -213.147 Base-Backbone interact. energy: -0.214 local terms energy: -207.324178 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -52.784 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: 439 Temperature: 1.000000 Total energy: -639.400201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.400201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.508598 (E_RNA) where: Base-Base interactions energy: -430.228 where: short stacking energy: -203.402 Base-Backbone interact. energy: -0.780 local terms energy: -208.500909 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -58.351 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -589.902256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.902256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.902256 (E_RNA) where: Base-Base interactions energy: -406.216 where: short stacking energy: -185.305 Base-Backbone interact. energy: -0.135 local terms energy: -183.551428 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -52.516 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: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -560.262167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.262167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.338250 (E_RNA) where: Base-Base interactions energy: -377.118 where: short stacking energy: -175.490 Base-Backbone interact. energy: -0.569 local terms energy: -182.651379 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -44.231 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: 439 Temperature: 1.150000 Total energy: -504.144808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.144808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.400631 (E_RNA) where: Base-Base interactions energy: -340.270 where: short stacking energy: -157.391 Base-Backbone interact. energy: -0.271 local terms energy: -163.859361 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -398.967701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.967701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.988648 (E_RNA) where: Base-Base interactions energy: -245.199 where: short stacking energy: -122.774 Base-Backbone interact. energy: 0.127 local terms energy: -153.916650 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -349.187297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.187297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.278524 (E_RNA) where: Base-Base interactions energy: -210.705 where: short stacking energy: -106.979 Base-Backbone interact. energy: -1.050 local terms energy: -137.523700 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -16.200 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: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -356.534172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.534172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.864917 (E_RNA) where: Base-Base interactions energy: -214.943 where: short stacking energy: -110.533 Base-Backbone interact. energy: 1.683 local terms energy: -143.604645 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -336.259110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.259110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.680980 (E_RNA) where: Base-Base interactions energy: -208.469 where: short stacking energy: -115.250 Base-Backbone interact. energy: 0.761 local terms energy: -128.972929 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -685.344972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.344972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.505334 (E_RNA) where: Base-Base interactions energy: -466.499 where: short stacking energy: -222.102 Base-Backbone interact. energy: 1.134 local terms energy: -220.140482 where: bonds (distance) C4'-P energy: -44.385 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -64.564 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: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -683.266757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.266757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.760115 (E_RNA) where: Base-Base interactions energy: -459.998 where: short stacking energy: -225.016 Base-Backbone interact. energy: -0.210 local terms energy: -223.552559 where: bonds (distance) C4'-P energy: -39.348 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -69.416 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: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -627.220787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.220787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.383060 (E_RNA) where: Base-Base interactions energy: -425.679 where: short stacking energy: -203.262 Base-Backbone interact. energy: -0.079 local terms energy: -201.624513 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -61.813 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -588.630136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.630136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.187529 (E_RNA) where: Base-Base interactions energy: -397.514 where: short stacking energy: -191.611 Base-Backbone interact. energy: -0.475 local terms energy: -191.198343 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -56.176 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -551.918693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.918693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.235125 (E_RNA) where: Base-Base interactions energy: -365.892 where: short stacking energy: -170.713 Base-Backbone interact. energy: 0.664 local terms energy: -187.006903 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -532.639554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.639554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.740245 (E_RNA) where: Base-Base interactions energy: -355.658 where: short stacking energy: -157.171 Base-Backbone interact. energy: 1.625 local terms energy: -178.706917 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -402.767042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.767042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.767042 (E_RNA) where: Base-Base interactions energy: -245.485 where: short stacking energy: -127.664 Base-Backbone interact. energy: -0.789 local terms energy: -156.492705 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -31.431 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: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -401.398504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.398504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.627647 (E_RNA) where: Base-Base interactions energy: -253.024 where: short stacking energy: -130.405 Base-Backbone interact. energy: -0.014 local terms energy: -148.589792 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -42.939 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -24.107 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: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -404.626943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.626943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.669518 (E_RNA) where: Base-Base interactions energy: -242.809 where: short stacking energy: -127.909 Base-Backbone interact. energy: 0.197 local terms energy: -162.057382 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -35.844 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: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -355.878309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.878309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.990378 (E_RNA) where: Base-Base interactions energy: -211.086 where: short stacking energy: -121.643 Base-Backbone interact. energy: -0.220 local terms energy: -144.684207 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -22.895 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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -694.381652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.381652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.518317 (E_RNA) where: Base-Base interactions energy: -484.431 where: short stacking energy: -234.180 Base-Backbone interact. energy: -0.283 local terms energy: -209.804506 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -62.311 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: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -672.674528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.674528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.747333 (E_RNA) where: Base-Base interactions energy: -457.498 where: short stacking energy: -223.609 Base-Backbone interact. energy: -0.013 local terms energy: -215.237111 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -64.594 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: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -624.541114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.541114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.822395 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -195.280 Base-Backbone interact. energy: -0.506 local terms energy: -200.017913 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -53.744 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: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -600.207905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.207905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.405712 (E_RNA) where: Base-Base interactions energy: -402.574 where: short stacking energy: -180.327 Base-Backbone interact. energy: 0.491 local terms energy: -198.322954 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -581.793823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.793823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.144931 (E_RNA) where: Base-Base interactions energy: -393.051 where: short stacking energy: -169.673 Base-Backbone interact. energy: -1.362 local terms energy: -187.731518 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -42.794 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -533.913497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.913497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.061403 (E_RNA) where: Base-Base interactions energy: -338.826 where: short stacking energy: -172.166 Base-Backbone interact. energy: 1.401 local terms energy: -196.636240 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -51.286 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: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -384.651340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.651340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.887729 (E_RNA) where: Base-Base interactions energy: -223.197 where: short stacking energy: -120.926 Base-Backbone interact. energy: -0.583 local terms energy: -161.107598 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -408.541527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.541527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.009683 (E_RNA) where: Base-Base interactions energy: -251.700 where: short stacking energy: -127.554 Base-Backbone interact. energy: -1.170 local terms energy: -156.139362 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -347.729126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.729126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.800117 (E_RNA) where: Base-Base interactions energy: -198.279 where: short stacking energy: -106.565 Base-Backbone interact. energy: 1.384 local terms energy: -150.905040 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -37.933 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -329.251066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.251066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.689148 (E_RNA) where: Base-Base interactions energy: -188.908 where: short stacking energy: -91.886 Base-Backbone interact. energy: 0.518 local terms energy: -141.299411 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -38.380 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -18.958 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: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -690.255002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.255002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.302476 (E_RNA) where: Base-Base interactions energy: -457.055 where: short stacking energy: -230.082 Base-Backbone interact. energy: -0.975 local terms energy: -232.272510 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -65.900 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: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -677.894263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.894263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.162244 (E_RNA) where: Base-Base interactions energy: -459.994 where: short stacking energy: -224.038 Base-Backbone interact. energy: -1.372 local terms energy: -216.796220 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -65.444 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -626.041502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.041502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.416742 (E_RNA) where: Base-Base interactions energy: -418.166 where: short stacking energy: -206.065 Base-Backbone interact. energy: -0.042 local terms energy: -208.208282 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -63.243 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: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -601.191716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.191716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.234146 (E_RNA) where: Base-Base interactions energy: -398.428 where: short stacking energy: -185.805 Base-Backbone interact. energy: -0.698 local terms energy: -202.109043 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -554.941619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.941619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.273744 (E_RNA) where: Base-Base interactions energy: -365.310 where: short stacking energy: -164.031 Base-Backbone interact. energy: -1.065 local terms energy: -188.899581 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -41.601 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -40.697 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: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -517.806225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.806225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.843715 (E_RNA) where: Base-Base interactions energy: -351.744 where: short stacking energy: -163.784 Base-Backbone interact. energy: 0.232 local terms energy: -166.332411 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -43.765 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: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -382.901765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.901765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.262543 (E_RNA) where: Base-Base interactions energy: -229.704 where: short stacking energy: -131.037 Base-Backbone interact. energy: 0.117 local terms energy: -153.676391 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -26.440 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: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -358.778022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.778022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.074191 (E_RNA) where: Base-Base interactions energy: -220.802 where: short stacking energy: -124.248 Base-Backbone interact. energy: -0.387 local terms energy: -137.884791 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -345.716746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.716746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.791251 (E_RNA) where: Base-Base interactions energy: -202.889 where: short stacking energy: -99.402 Base-Backbone interact. energy: -0.430 local terms energy: -142.472231 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -21.465 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: 442 Temperature: 1.350000 Total energy: -334.661837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.661837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.011300 (E_RNA) where: Base-Base interactions energy: -199.325 where: short stacking energy: -97.993 Base-Backbone interact. energy: -0.720 local terms energy: -134.965771 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -20.376 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: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -699.909634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.909634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.095756 (E_RNA) where: Base-Base interactions energy: -469.332 where: short stacking energy: -239.850 Base-Backbone interact. energy: -0.133 local terms energy: -230.631436 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -68.600 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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -675.119608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.119608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.262569 (E_RNA) where: Base-Base interactions energy: -457.529 where: short stacking energy: -218.949 Base-Backbone interact. energy: -0.920 local terms energy: -216.813923 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -61.589 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: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -636.496041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.496041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.603709 (E_RNA) where: Base-Base interactions energy: -411.892 where: short stacking energy: -203.620 Base-Backbone interact. energy: 0.381 local terms energy: -225.093137 where: bonds (distance) C4'-P energy: -41.833 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -58.971 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -581.768920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.768920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.930955 (E_RNA) where: Base-Base interactions energy: -395.574 where: short stacking energy: -169.298 Base-Backbone interact. energy: -1.592 local terms energy: -184.764389 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -41.192 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: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -505.833291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.833291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.940534 (E_RNA) where: Base-Base interactions energy: -332.691 where: short stacking energy: -153.572 Base-Backbone interact. energy: -0.569 local terms energy: -172.680360 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -490.257738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.257738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.603858 (E_RNA) where: Base-Base interactions energy: -335.971 where: short stacking energy: -148.299 Base-Backbone interact. energy: 0.712 local terms energy: -155.345140 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -370.448007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.448007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.567715 (E_RNA) where: Base-Base interactions energy: -213.182 where: short stacking energy: -125.084 Base-Backbone interact. energy: -0.470 local terms energy: -156.915988 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -23.058 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: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -372.500952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.500952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.738566 (E_RNA) where: Base-Base interactions energy: -226.795 where: short stacking energy: -124.430 Base-Backbone interact. energy: -1.612 local terms energy: -144.331540 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -22.713 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: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -354.957750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.957750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.169154 (E_RNA) where: Base-Base interactions energy: -216.473 where: short stacking energy: -126.471 Base-Backbone interact. energy: -0.749 local terms energy: -137.946633 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -311.835472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.835472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.339393 (E_RNA) where: Base-Base interactions energy: -186.258 where: short stacking energy: -78.521 Base-Backbone interact. energy: -1.483 local terms energy: -124.598234 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -3.424 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: 444 Temperature: 0.900000 Total energy: -709.367162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.367162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.408760 (E_RNA) where: Base-Base interactions energy: -474.608 where: short stacking energy: -238.499 Base-Backbone interact. energy: -0.770 local terms energy: -234.030776 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -67.340 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: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -666.049234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.049234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.257293 (E_RNA) where: Base-Base interactions energy: -443.775 where: short stacking energy: -211.541 Base-Backbone interact. energy: -0.761 local terms energy: -221.721089 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -59.822 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -639.895294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.895294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.909500 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -199.269 Base-Backbone interact. energy: 0.939 local terms energy: -210.105120 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -39.627 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -593.177383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.177383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.337764 (E_RNA) where: Base-Base interactions energy: -403.506 where: short stacking energy: -177.853 Base-Backbone interact. energy: -0.937 local terms energy: -188.895262 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -42.096 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -519.168784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.168784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.234665 (E_RNA) where: Base-Base interactions energy: -345.198 where: short stacking energy: -155.855 Base-Backbone interact. energy: -0.208 local terms energy: -173.828373 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -39.060 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: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -510.418505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.418505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.721539 (E_RNA) where: Base-Base interactions energy: -334.164 where: short stacking energy: -153.364 Base-Backbone interact. energy: 0.103 local terms energy: -176.661129 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -383.932825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.932825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.061617 (E_RNA) where: Base-Base interactions energy: -236.458 where: short stacking energy: -120.422 Base-Backbone interact. energy: -0.217 local terms energy: -147.386663 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -34.541 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -363.921122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.921122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.939978 (E_RNA) where: Base-Base interactions energy: -222.567 where: short stacking energy: -123.671 Base-Backbone interact. energy: 0.234 local terms energy: -141.607356 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -22.889 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: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -334.701744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.701744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.905148 (E_RNA) where: Base-Base interactions energy: -199.604 where: short stacking energy: -113.987 Base-Backbone interact. energy: 1.247 local terms energy: -137.548425 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -19.389 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: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -322.575764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.575764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.715317 (E_RNA) where: Base-Base interactions energy: -173.541 where: short stacking energy: -77.549 Base-Backbone interact. energy: -0.823 local terms energy: -148.350637 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -6.809 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: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -710.278551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.278551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.444893 (E_RNA) where: Base-Base interactions energy: -488.732 where: short stacking energy: -235.176 Base-Backbone interact. energy: -0.047 local terms energy: -221.666357 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -70.199 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: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -670.842402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.842402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.858732 (E_RNA) where: Base-Base interactions energy: -446.951 where: short stacking energy: -208.729 Base-Backbone interact. energy: -0.489 local terms energy: -223.418861 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -65.915 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -648.569225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.569225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.926209 (E_RNA) where: Base-Base interactions energy: -437.867 where: short stacking energy: -203.517 Base-Backbone interact. energy: 1.249 local terms energy: -212.308210 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -54.649 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -592.918440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.918440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.190203 (E_RNA) where: Base-Base interactions energy: -398.090 where: short stacking energy: -185.556 Base-Backbone interact. energy: -1.645 local terms energy: -193.454706 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -48.893 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: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -541.846482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.846482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.905731 (E_RNA) where: Base-Base interactions energy: -363.572 where: short stacking energy: -187.575 Base-Backbone interact. energy: 0.297 local terms energy: -178.630413 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -51.464 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: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -528.426102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.426102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.529676 (E_RNA) where: Base-Base interactions energy: -367.232 where: short stacking energy: -161.452 Base-Backbone interact. energy: 0.505 local terms energy: -161.803351 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -396.590017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.590017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.736781 (E_RNA) where: Base-Base interactions energy: -233.750 where: short stacking energy: -127.401 Base-Backbone interact. energy: -0.252 local terms energy: -162.734129 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -30.775 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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -379.178402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.178402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.203069 (E_RNA) where: Base-Base interactions energy: -233.693 where: short stacking energy: -117.558 Base-Backbone interact. energy: 1.057 local terms energy: -146.566812 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -23.326 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: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -352.121748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.121748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.138004 (E_RNA) where: Base-Base interactions energy: -216.608 where: short stacking energy: -106.407 Base-Backbone interact. energy: -0.467 local terms energy: -135.062923 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -36.051 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -17.641 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: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -352.740431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.740431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.939263 (E_RNA) where: Base-Base interactions energy: -209.510 where: short stacking energy: -101.249 Base-Backbone interact. energy: 2.038 local terms energy: -145.467296 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -14.708 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: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -700.919077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.919077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.941496 (E_RNA) where: Base-Base interactions energy: -479.038 where: short stacking energy: -217.578 Base-Backbone interact. energy: -0.300 local terms energy: -221.603991 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -61.657 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: 446 Temperature: 0.950000 Total energy: -677.033248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.033248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.131219 (E_RNA) where: Base-Base interactions energy: -454.604 where: short stacking energy: -225.486 Base-Backbone interact. energy: -0.459 local terms energy: -222.068704 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -68.385 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: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -621.069652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.069652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.234876 (E_RNA) where: Base-Base interactions energy: -432.065 where: short stacking energy: -204.406 Base-Backbone interact. energy: -0.716 local terms energy: -188.454374 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -51.111 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: 446 Temperature: 1.050000 Total energy: -596.873154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.873154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.040165 (E_RNA) where: Base-Base interactions energy: -412.001 where: short stacking energy: -181.069 Base-Backbone interact. energy: -0.336 local terms energy: -184.702775 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -539.519332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.519332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.778005 (E_RNA) where: Base-Base interactions energy: -365.096 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.943 local terms energy: -173.738932 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -528.620969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.620969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.924832 (E_RNA) where: Base-Base interactions energy: -358.624 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.448 local terms energy: -169.852799 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -44.840 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: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -417.150058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.150058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.174624 (E_RNA) where: Base-Base interactions energy: -256.167 where: short stacking energy: -136.395 Base-Backbone interact. energy: -0.876 local terms energy: -160.130774 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -33.205 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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -384.663800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.663800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.790730 (E_RNA) where: Base-Base interactions energy: -243.869 where: short stacking energy: -135.512 Base-Backbone interact. energy: 0.862 local terms energy: -141.783918 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -349.811448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.811448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.840281 (E_RNA) where: Base-Base interactions energy: -208.526 where: short stacking energy: -108.501 Base-Backbone interact. energy: -1.071 local terms energy: -140.243737 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -23.477 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: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -332.003399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.003399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.525038 (E_RNA) where: Base-Base interactions energy: -191.926 where: short stacking energy: -97.594 Base-Backbone interact. energy: -0.192 local terms energy: -140.407529 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -17.268 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: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -697.769615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.769615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.929976 (E_RNA) where: Base-Base interactions energy: -471.076 where: short stacking energy: -219.464 Base-Backbone interact. energy: -0.332 local terms energy: -226.522266 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -65.040 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: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -678.827676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.827676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.384383 (E_RNA) where: Base-Base interactions energy: -457.823 where: short stacking energy: -224.864 Base-Backbone interact. energy: -0.218 local terms energy: -221.342920 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -71.643 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: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -625.154445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.154445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.163878 (E_RNA) where: Base-Base interactions energy: -428.452 where: short stacking energy: -200.669 Base-Backbone interact. energy: -0.627 local terms energy: -196.084981 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -52.511 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: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -600.444208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.444208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.819738 (E_RNA) where: Base-Base interactions energy: -417.565 where: short stacking energy: -196.972 Base-Backbone interact. energy: -0.475 local terms energy: -182.779510 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -55.473 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -551.328357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.328357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.526937 (E_RNA) where: Base-Base interactions energy: -375.565 where: short stacking energy: -170.811 Base-Backbone interact. energy: -1.108 local terms energy: -174.853946 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -42.187 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: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -512.846374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.846374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.167409 (E_RNA) where: Base-Base interactions energy: -331.366 where: short stacking energy: -152.944 Base-Backbone interact. energy: 0.555 local terms energy: -182.355949 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -42.177 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: 447 Temperature: 1.200000 Total energy: -413.216289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.216289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.592359 (E_RNA) where: Base-Base interactions energy: -249.669 where: short stacking energy: -141.531 Base-Backbone interact. energy: -0.133 local terms energy: -163.790917 where: bonds (distance) C4'-P energy: -36.369 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -31.497 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: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -367.881266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.881266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.965448 (E_RNA) where: Base-Base interactions energy: -217.111 where: short stacking energy: -124.624 Base-Backbone interact. energy: -0.313 local terms energy: -150.541594 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -353.524871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.524871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.789455 (E_RNA) where: Base-Base interactions energy: -218.147 where: short stacking energy: -108.111 Base-Backbone interact. energy: 2.309 local terms energy: -137.952256 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -340.038134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.038134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.118393 (E_RNA) where: Base-Base interactions energy: -193.322 where: short stacking energy: -91.866 Base-Backbone interact. energy: -0.510 local terms energy: -146.286173 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -16.375 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: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -699.082994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.082994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.430376 (E_RNA) where: Base-Base interactions energy: -484.700 where: short stacking energy: -231.100 Base-Backbone interact. energy: -0.305 local terms energy: -214.425855 where: bonds (distance) C4'-P energy: -39.107 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -62.135 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: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -676.981310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.981310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.021846 (E_RNA) where: Base-Base interactions energy: -449.598 where: short stacking energy: -216.279 Base-Backbone interact. energy: 0.553 local terms energy: -227.977033 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -65.381 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: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -631.285988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.285988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.363438 (E_RNA) where: Base-Base interactions energy: -425.031 where: short stacking energy: -194.606 Base-Backbone interact. energy: 0.755 local terms energy: -207.087132 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -57.170 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -604.845831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.845831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.892882 (E_RNA) where: Base-Base interactions energy: -405.357 where: short stacking energy: -190.359 Base-Backbone interact. energy: 1.025 local terms energy: -200.560243 where: bonds (distance) C4'-P energy: -34.229 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -50.547 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: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -546.637765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.637765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.063853 (E_RNA) where: Base-Base interactions energy: -363.216 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.334 local terms energy: -183.513989 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -47.830 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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -529.095850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.095850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.231795 (E_RNA) where: Base-Base interactions energy: -342.104 where: short stacking energy: -152.704 Base-Backbone interact. energy: 1.797 local terms energy: -188.924979 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -375.612253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.612253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.613859 (E_RNA) where: Base-Base interactions energy: -221.165 where: short stacking energy: -111.985 Base-Backbone interact. energy: -0.405 local terms energy: -154.044117 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -22.207 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: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -409.240676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.240676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.269071 (E_RNA) where: Base-Base interactions energy: -251.300 where: short stacking energy: -114.428 Base-Backbone interact. energy: -0.865 local terms energy: -157.103685 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -20.435 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: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -356.312004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.312004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.497232 (E_RNA) where: Base-Base interactions energy: -206.828 where: short stacking energy: -117.223 Base-Backbone interact. energy: 3.198 local terms energy: -152.866626 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -362.706025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.706025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.765319 (E_RNA) where: Base-Base interactions energy: -235.684 where: short stacking energy: -109.682 Base-Backbone interact. energy: -1.450 local terms energy: -125.631194 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -25.352 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: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -697.015178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.015178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.325539 (E_RNA) where: Base-Base interactions energy: -481.529 where: short stacking energy: -229.926 Base-Backbone interact. energy: 1.951 local terms energy: -217.747422 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -62.126 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -673.837162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.837162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.007580 (E_RNA) where: Base-Base interactions energy: -453.546 where: short stacking energy: -220.140 Base-Backbone interact. energy: 0.454 local terms energy: -220.915953 where: bonds (distance) C4'-P energy: -45.002 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -61.364 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -630.310456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.310456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.377751 (E_RNA) where: Base-Base interactions energy: -427.750 where: short stacking energy: -208.248 Base-Backbone interact. energy: 0.414 local terms energy: -203.041774 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -59.643 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: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -614.801593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.801593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.845283 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -193.403 Base-Backbone interact. energy: 2.108 local terms energy: -199.391655 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -55.716 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: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -536.593779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.593779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.814041 (E_RNA) where: Base-Base interactions energy: -350.778 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.509 local terms energy: -185.527199 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -47.346 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: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -516.237744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.237744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.600119 (E_RNA) where: Base-Base interactions energy: -333.236 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.702 local terms energy: -182.662053 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -39.299 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: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -384.094881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.094881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.430341 (E_RNA) where: Base-Base interactions energy: -241.518 where: short stacking energy: -130.383 Base-Backbone interact. energy: -1.250 local terms energy: -141.662918 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -365.984435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.984435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.030347 (E_RNA) where: Base-Base interactions energy: -215.686 where: short stacking energy: -115.555 Base-Backbone interact. energy: 0.491 local terms energy: -150.835007 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -23.350 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: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -368.906836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.906836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.110028 (E_RNA) where: Base-Base interactions energy: -220.409 where: short stacking energy: -109.033 Base-Backbone interact. energy: 0.800 local terms energy: -149.501348 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -22.173 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: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -345.216180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.216180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.412543 (E_RNA) where: Base-Base interactions energy: -205.993 where: short stacking energy: -103.442 Base-Backbone interact. energy: -0.998 local terms energy: -138.421501 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -669.542220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.542220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.729624 (E_RNA) where: Base-Base interactions energy: -454.770 where: short stacking energy: -216.843 Base-Backbone interact. energy: -0.128 local terms energy: -214.832163 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -57.561 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -682.288792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.288792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.328023 (E_RNA) where: Base-Base interactions energy: -464.264 where: short stacking energy: -228.789 Base-Backbone interact. energy: -0.202 local terms energy: -217.862811 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -66.992 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -648.217303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.217303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.277554 (E_RNA) where: Base-Base interactions energy: -441.049 where: short stacking energy: -199.656 Base-Backbone interact. energy: -0.409 local terms energy: -206.820100 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -44.745 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -53.982 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -622.976009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.976009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.214076 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -185.382 Base-Backbone interact. energy: -0.586 local terms energy: -195.609864 where: bonds (distance) C4'-P energy: -35.288 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -51.987 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: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -523.951029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.951029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.351805 (E_RNA) where: Base-Base interactions energy: -351.610 where: short stacking energy: -164.365 Base-Backbone interact. energy: 0.223 local terms energy: -172.964281 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -38.757 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: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -513.113563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.113563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.980274 (E_RNA) where: Base-Base interactions energy: -338.426 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.426 local terms energy: -175.128469 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -42.603 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: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -374.655736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.655736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.655736 (E_RNA) where: Base-Base interactions energy: -214.332 where: short stacking energy: -111.017 Base-Backbone interact. energy: -0.059 local terms energy: -160.265205 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -34.622 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -23.624 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: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -386.710272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.710272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.924178 (E_RNA) where: Base-Base interactions energy: -228.619 where: short stacking energy: -122.907 Base-Backbone interact. energy: -0.256 local terms energy: -158.048991 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -27.238 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: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -351.577750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.577750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.650687 (E_RNA) where: Base-Base interactions energy: -205.547 where: short stacking energy: -108.461 Base-Backbone interact. energy: -1.375 local terms energy: -144.728725 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -348.075574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.075574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.366182 (E_RNA) where: Base-Base interactions energy: -236.643 where: short stacking energy: -85.674 Base-Backbone interact. energy: -1.462 local terms energy: -110.261807 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -10.088 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: 451 Temperature: 0.900000 Total energy: -665.024534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.024534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.398127 (E_RNA) where: Base-Base interactions energy: -450.470 where: short stacking energy: -214.004 Base-Backbone interact. energy: -0.522 local terms energy: -214.406018 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -59.558 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: 451 Temperature: 0.950000 Total energy: -682.960793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.960793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.231033 (E_RNA) where: Base-Base interactions energy: -460.159 where: short stacking energy: -217.039 Base-Backbone interact. energy: -0.891 local terms energy: -222.181486 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -60.464 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: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -628.025215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.025215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.101638 (E_RNA) where: Base-Base interactions energy: -412.057 where: short stacking energy: -189.438 Base-Backbone interact. energy: -0.478 local terms energy: -215.566357 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -30.954 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -599.526124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.526124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.133057 (E_RNA) where: Base-Base interactions energy: -398.179 where: short stacking energy: -182.858 Base-Backbone interact. energy: -0.136 local terms energy: -201.818603 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -55.116 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: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -523.729133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.729133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.016019 (E_RNA) where: Base-Base interactions energy: -340.415 where: short stacking energy: -170.924 Base-Backbone interact. energy: 0.936 local terms energy: -184.537713 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -534.770317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.770317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.877512 (E_RNA) where: Base-Base interactions energy: -363.149 where: short stacking energy: -151.455 Base-Backbone interact. energy: -1.937 local terms energy: -169.791849 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -32.619 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -37.613 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: 451 Temperature: 1.200000 Total energy: -395.337902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.337902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.503328 (E_RNA) where: Base-Base interactions energy: -237.544 where: short stacking energy: -142.312 Base-Backbone interact. energy: -0.244 local terms energy: -157.715876 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -37.583 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -390.194967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.194967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.211899 (E_RNA) where: Base-Base interactions energy: -249.466 where: short stacking energy: -119.090 Base-Backbone interact. energy: 0.373 local terms energy: -141.119732 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -24.713 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: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -364.775882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.775882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.823262 (E_RNA) where: Base-Base interactions energy: -221.270 where: short stacking energy: -115.374 Base-Backbone interact. energy: -0.465 local terms energy: -143.088530 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -22.870 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: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -339.085930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.085930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.531211 (E_RNA) where: Base-Base interactions energy: -202.372 where: short stacking energy: -103.619 Base-Backbone interact. energy: 0.055 local terms energy: -137.214136 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -14.557 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: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -689.381899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.381899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.740259 (E_RNA) where: Base-Base interactions energy: -465.923 where: short stacking energy: -217.059 Base-Backbone interact. energy: -0.996 local terms energy: -222.820769 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -58.840 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: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -662.463605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.463605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.552286 (E_RNA) where: Base-Base interactions energy: -441.594 where: short stacking energy: -218.560 Base-Backbone interact. energy: -0.921 local terms energy: -220.036832 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -33.197 tors. eta vs tors. theta energy: -65.944 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: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -620.411751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.411751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.517457 (E_RNA) where: Base-Base interactions energy: -414.818 where: short stacking energy: -192.943 Base-Backbone interact. energy: -0.093 local terms energy: -205.606614 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -56.415 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -612.248219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.248219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.648835 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -189.477 Base-Backbone interact. energy: -0.028 local terms energy: -199.562481 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -536.912309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.912309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.049473 (E_RNA) where: Base-Base interactions energy: -359.740 where: short stacking energy: -148.905 Base-Backbone interact. energy: -0.168 local terms energy: -177.141858 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -505.497668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.497668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.801941 (E_RNA) where: Base-Base interactions energy: -323.759 where: short stacking energy: -155.217 Base-Backbone interact. energy: 0.495 local terms energy: -182.537534 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -42.449 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: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -405.293428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.293428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.157218 (E_RNA) where: Base-Base interactions energy: -244.163 where: short stacking energy: -131.402 Base-Backbone interact. energy: -0.853 local terms energy: -161.140922 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -30.804 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: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -398.600302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.600302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.798552 (E_RNA) where: Base-Base interactions energy: -232.218 where: short stacking energy: -120.355 Base-Backbone interact. energy: -0.051 local terms energy: -166.529606 where: bonds (distance) C4'-P energy: -38.330 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -24.131 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: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -367.949907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.949907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.213088 (E_RNA) where: Base-Base interactions energy: -215.607 where: short stacking energy: -118.259 Base-Backbone interact. energy: 0.553 local terms energy: -153.158293 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -21.176 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: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -342.008450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.008450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.084571 (E_RNA) where: Base-Base interactions energy: -230.311 where: short stacking energy: -109.023 Base-Backbone interact. energy: -1.053 local terms energy: -110.720699 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -10.493 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -696.157062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.157062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.178548 (E_RNA) where: Base-Base interactions energy: -471.410 where: short stacking energy: -217.102 Base-Backbone interact. energy: 0.422 local terms energy: -225.190164 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -675.006434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.006434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.080566 (E_RNA) where: Base-Base interactions energy: -442.796 where: short stacking energy: -219.691 Base-Backbone interact. energy: -0.649 local terms energy: -231.635330 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -46.806 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -69.186 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: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -624.647344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.647344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.647344 (E_RNA) where: Base-Base interactions energy: -431.906 where: short stacking energy: -179.945 Base-Backbone interact. energy: -1.127 local terms energy: -191.614644 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -607.192276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.192276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.521780 (E_RNA) where: Base-Base interactions energy: -399.037 where: short stacking energy: -188.830 Base-Backbone interact. energy: -2.330 local terms energy: -206.154502 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -38.804 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -57.986 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: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -538.724292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.724292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.892435 (E_RNA) where: Base-Base interactions energy: -369.976 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.707 local terms energy: -168.208983 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -496.718279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.718279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.800179 (E_RNA) where: Base-Base interactions energy: -303.262 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.699 local terms energy: -192.839686 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -44.766 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: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -440.807315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.807315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.263341 (E_RNA) where: Base-Base interactions energy: -276.536 where: short stacking energy: -133.218 Base-Backbone interact. energy: -0.498 local terms energy: -164.229369 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -31.277 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: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -360.746665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.746665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.892714 (E_RNA) where: Base-Base interactions energy: -213.242 where: short stacking energy: -103.907 Base-Backbone interact. energy: -0.301 local terms energy: -147.349998 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -20.207 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: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -363.544333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.544333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.559447 (E_RNA) where: Base-Base interactions energy: -216.583 where: short stacking energy: -107.161 Base-Backbone interact. energy: -1.219 local terms energy: -145.757223 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -24.230 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: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -324.270477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.270477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.398089 (E_RNA) where: Base-Base interactions energy: -201.891 where: short stacking energy: -107.019 Base-Backbone interact. energy: -0.371 local terms energy: -122.136530 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -16.469 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: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -685.691527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.691527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.809427 (E_RNA) where: Base-Base interactions energy: -458.738 where: short stacking energy: -218.592 Base-Backbone interact. energy: 0.995 local terms energy: -228.066514 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -61.954 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: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -677.208581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.208581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.470490 (E_RNA) where: Base-Base interactions energy: -451.646 where: short stacking energy: -219.648 Base-Backbone interact. energy: -0.159 local terms energy: -225.665268 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -47.755 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -69.359 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: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -615.441507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.441507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.867046 (E_RNA) where: Base-Base interactions energy: -420.572 where: short stacking energy: -198.198 Base-Backbone interact. energy: -1.068 local terms energy: -194.226539 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -47.594 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: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -585.624485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.624485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.827049 (E_RNA) where: Base-Base interactions energy: -385.511 where: short stacking energy: -175.274 Base-Backbone interact. energy: -0.191 local terms energy: -200.125393 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -563.448470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.448470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.449594 (E_RNA) where: Base-Base interactions energy: -394.430 where: short stacking energy: -165.273 Base-Backbone interact. energy: -1.007 local terms energy: -168.012209 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -39.730 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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -488.001712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.001712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.136277 (E_RNA) where: Base-Base interactions energy: -323.942 where: short stacking energy: -157.318 Base-Backbone interact. energy: -1.650 local terms energy: -162.544147 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -41.776 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -410.506734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.506734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.616132 (E_RNA) where: Base-Base interactions energy: -258.281 where: short stacking energy: -114.378 Base-Backbone interact. energy: 2.176 local terms energy: -154.511138 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -25.543 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: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -385.897097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.897097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.072986 (E_RNA) where: Base-Base interactions energy: -214.259 where: short stacking energy: -124.015 Base-Backbone interact. energy: -0.573 local terms energy: -171.241419 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -27.301 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: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -361.988494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.988494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.072933 (E_RNA) where: Base-Base interactions energy: -220.142 where: short stacking energy: -96.754 Base-Backbone interact. energy: -1.403 local terms energy: -140.528482 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -19.405 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: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -334.737605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.737605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.946183 (E_RNA) where: Base-Base interactions energy: -201.766 where: short stacking energy: -108.522 Base-Backbone interact. energy: -1.066 local terms energy: -132.114344 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -36.289 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -15.063 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -720.787514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.787514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.928116 (E_RNA) where: Base-Base interactions energy: -486.199 where: short stacking energy: -231.120 Base-Backbone interact. energy: -0.681 local terms energy: -234.048549 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -66.237 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -680.440779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.440779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.515789 (E_RNA) where: Base-Base interactions energy: -453.458 where: short stacking energy: -223.480 Base-Backbone interact. energy: -0.516 local terms energy: -226.541388 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -62.744 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: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -616.908382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.908382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.165295 (E_RNA) where: Base-Base interactions energy: -423.425 where: short stacking energy: -198.745 Base-Backbone interact. energy: 1.792 local terms energy: -195.531729 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -53.899 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -592.118120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.118120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.750283 (E_RNA) where: Base-Base interactions energy: -394.408 where: short stacking energy: -181.235 Base-Backbone interact. energy: -0.462 local terms energy: -197.880007 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -46.713 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: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -581.159698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.159698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.454538 (E_RNA) where: Base-Base interactions energy: -391.873 where: short stacking energy: -171.612 Base-Backbone interact. energy: -0.763 local terms energy: -188.818579 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -41.006 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -476.978123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.978123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.039487 (E_RNA) where: Base-Base interactions energy: -304.465 where: short stacking energy: -155.068 Base-Backbone interact. energy: -1.545 local terms energy: -171.029978 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -38.755 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: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -418.315230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.315230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.425920 (E_RNA) where: Base-Base interactions energy: -252.453 where: short stacking energy: -134.374 Base-Backbone interact. energy: -0.720 local terms energy: -165.252190 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -31.708 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -383.385794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.385794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.443524 (E_RNA) where: Base-Base interactions energy: -237.524 where: short stacking energy: -131.885 Base-Backbone interact. energy: 0.063 local terms energy: -145.982180 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -352.086481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.086481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.594631 (E_RNA) where: Base-Base interactions energy: -226.497 where: short stacking energy: -124.867 Base-Backbone interact. energy: -1.757 local terms energy: -124.340444 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -323.212591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.212591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.296736 (E_RNA) where: Base-Base interactions energy: -173.835 where: short stacking energy: -83.934 Base-Backbone interact. energy: -0.307 local terms energy: -149.155502 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -20.336 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: 456 Temperature: 0.900000 Total energy: -694.043631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.043631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.084273 (E_RNA) where: Base-Base interactions energy: -474.385 where: short stacking energy: -225.936 Base-Backbone interact. energy: -0.265 local terms energy: -219.434462 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -65.773 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -667.444996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.444996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.552017 (E_RNA) where: Base-Base interactions energy: -453.302 where: short stacking energy: -224.046 Base-Backbone interact. energy: -0.124 local terms energy: -214.125881 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -63.185 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: 456 Temperature: 1.000000 Total energy: -615.112079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.112079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.892939 (E_RNA) where: Base-Base interactions energy: -411.845 where: short stacking energy: -197.506 Base-Backbone interact. energy: 0.227 local terms energy: -204.275542 where: bonds (distance) C4'-P energy: -43.105 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -58.629 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: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -605.911114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.911114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.100372 (E_RNA) where: Base-Base interactions energy: -418.005 where: short stacking energy: -195.185 Base-Backbone interact. energy: 0.975 local terms energy: -189.070635 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -39.202 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -51.797 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: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -556.190243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.190243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.448186 (E_RNA) where: Base-Base interactions energy: -361.123 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.852 local terms energy: -194.472744 where: bonds (distance) C4'-P energy: -37.092 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -48.417 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: 456 Temperature: 1.150000 Total energy: -476.390470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.390470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.539681 (E_RNA) where: Base-Base interactions energy: -301.378 where: short stacking energy: -130.984 Base-Backbone interact. energy: -1.202 local terms energy: -173.959792 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -36.481 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -25.461 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: 456 Temperature: 1.200000 Total energy: -417.486981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.486981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.567352 (E_RNA) where: Base-Base interactions energy: -247.735 where: short stacking energy: -140.006 Base-Backbone interact. energy: -0.268 local terms energy: -169.563889 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -378.834875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.834875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.156799 (E_RNA) where: Base-Base interactions energy: -235.492 where: short stacking energy: -131.184 Base-Backbone interact. energy: -0.380 local terms energy: -143.285164 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -343.076614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.076614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.369257 (E_RNA) where: Base-Base interactions energy: -198.329 where: short stacking energy: -102.069 Base-Backbone interact. energy: -0.419 local terms energy: -144.620765 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -9.830 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: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -328.320078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.320078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.442168 (E_RNA) where: Base-Base interactions energy: -193.633 where: short stacking energy: -100.802 Base-Backbone interact. energy: -0.776 local terms energy: -134.032932 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -18.229 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: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -701.689061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.689061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.748626 (E_RNA) where: Base-Base interactions energy: -475.588 where: short stacking energy: -235.097 Base-Backbone interact. energy: -0.192 local terms energy: -225.969544 where: bonds (distance) C4'-P energy: -36.368 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -66.011 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -664.979203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.979203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.162398 (E_RNA) where: Base-Base interactions energy: -447.266 where: short stacking energy: -221.777 Base-Backbone interact. energy: -0.216 local terms energy: -217.680307 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -66.002 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -605.954535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.954535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.978893 (E_RNA) where: Base-Base interactions energy: -408.148 where: short stacking energy: -186.178 Base-Backbone interact. energy: -0.872 local terms energy: -196.958771 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -604.806537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.806537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.614998 (E_RNA) where: Base-Base interactions energy: -396.099 where: short stacking energy: -190.323 Base-Backbone interact. energy: 0.512 local terms energy: -210.027732 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -47.914 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -538.629046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.629046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.340542 (E_RNA) where: Base-Base interactions energy: -352.059 where: short stacking energy: -172.006 Base-Backbone interact. energy: 0.472 local terms energy: -187.753380 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -41.570 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: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -429.651676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.651676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.119343 (E_RNA) where: Base-Base interactions energy: -262.979 where: short stacking energy: -149.062 Base-Backbone interact. energy: -0.730 local terms energy: -166.410494 where: bonds (distance) C4'-P energy: -36.743 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -494.146653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.146653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.197624 (E_RNA) where: Base-Base interactions energy: -312.745 where: short stacking energy: -156.012 Base-Backbone interact. energy: 0.204 local terms energy: -181.656764 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -36.800 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -46.073 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: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -395.293385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.293385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.521894 (E_RNA) where: Base-Base interactions energy: -244.856 where: short stacking energy: -119.608 Base-Backbone interact. energy: 1.261 local terms energy: -151.927277 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -24.239 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: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -348.961331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.961331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.157095 (E_RNA) where: Base-Base interactions energy: -203.735 where: short stacking energy: -103.950 Base-Backbone interact. energy: -0.272 local terms energy: -145.150265 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -21.582 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: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -346.106703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.106703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.239410 (E_RNA) where: Base-Base interactions energy: -203.364 where: short stacking energy: -112.278 Base-Backbone interact. energy: -0.210 local terms energy: -142.664733 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -20.950 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: 458 Temperature: 0.900000 Total energy: -696.280474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.280474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.442092 (E_RNA) where: Base-Base interactions energy: -469.370 where: short stacking energy: -220.336 Base-Backbone interact. energy: -0.133 local terms energy: -226.939066 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -66.582 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: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -685.203226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.203226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.217558 (E_RNA) where: Base-Base interactions energy: -460.758 where: short stacking energy: -226.000 Base-Backbone interact. energy: -0.427 local terms energy: -224.031885 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -66.045 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -603.157075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.157075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.205470 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -186.294 Base-Backbone interact. energy: -1.071 local terms energy: -190.842066 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -51.701 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: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -609.689693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.689693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.705947 (E_RNA) where: Base-Base interactions energy: -405.844 where: short stacking energy: -189.755 Base-Backbone interact. energy: -0.511 local terms energy: -203.351068 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -56.449 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -558.970770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.970770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.176330 (E_RNA) where: Base-Base interactions energy: -373.423 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.384 local terms energy: -185.368569 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -41.234 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: 458 Temperature: 1.150000 Total energy: -439.569280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.569280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.569280 (E_RNA) where: Base-Base interactions energy: -272.672 where: short stacking energy: -152.562 Base-Backbone interact. energy: 0.409 local terms energy: -167.306776 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -39.020 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: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -507.732682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.732682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.958845 (E_RNA) where: Base-Base interactions energy: -337.204 where: short stacking energy: -164.297 Base-Backbone interact. energy: 0.052 local terms energy: -170.806930 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -382.778888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.778888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.906965 (E_RNA) where: Base-Base interactions energy: -240.842 where: short stacking energy: -111.655 Base-Backbone interact. energy: -1.131 local terms energy: -140.934198 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -355.407792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.407792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.588614 (E_RNA) where: Base-Base interactions energy: -219.287 where: short stacking energy: -121.671 Base-Backbone interact. energy: -0.339 local terms energy: -135.962696 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -21.636 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: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -355.608666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.608666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.938864 (E_RNA) where: Base-Base interactions energy: -218.054 where: short stacking energy: -119.766 Base-Backbone interact. energy: 0.990 local terms energy: -138.875458 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -35.060 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -25.780 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: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -712.458132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.458132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.714725 (E_RNA) where: Base-Base interactions energy: -483.932 where: short stacking energy: -237.768 Base-Backbone interact. energy: -0.302 local terms energy: -228.481185 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -48.976 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -73.962 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: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -677.382503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.382503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.506182 (E_RNA) where: Base-Base interactions energy: -455.695 where: short stacking energy: -215.522 Base-Backbone interact. energy: -0.304 local terms energy: -221.507258 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -39.924 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -67.835 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -613.345555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.345555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.457356 (E_RNA) where: Base-Base interactions energy: -407.737 where: short stacking energy: -187.603 Base-Backbone interact. energy: -1.284 local terms energy: -204.436513 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -52.117 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: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -590.604438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.604438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.632583 (E_RNA) where: Base-Base interactions energy: -392.486 where: short stacking energy: -175.951 Base-Backbone interact. energy: -1.220 local terms energy: -196.926392 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -48.971 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: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -568.415651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.415651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.963650 (E_RNA) where: Base-Base interactions energy: -397.976 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.853 local terms energy: -170.134628 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -49.822 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: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -497.268002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.268002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.349389 (E_RNA) where: Base-Base interactions energy: -339.797 where: short stacking energy: -154.828 Base-Backbone interact. energy: 0.796 local terms energy: -158.348032 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -389.658576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.658576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.910488 (E_RNA) where: Base-Base interactions energy: -240.364 where: short stacking energy: -130.503 Base-Backbone interact. energy: -0.451 local terms energy: -149.095594 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -30.881 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: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -390.564806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.564806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.907441 (E_RNA) where: Base-Base interactions energy: -242.884 where: short stacking energy: -103.630 Base-Backbone interact. energy: -0.474 local terms energy: -147.549497 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -39.859 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -366.238185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.238185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.758856 (E_RNA) where: Base-Base interactions energy: -223.853 where: short stacking energy: -120.886 Base-Backbone interact. energy: 1.039 local terms energy: -143.945014 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -16.793 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: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -347.223847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.223847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.422484 (E_RNA) where: Base-Base interactions energy: -213.610 where: short stacking energy: -119.156 Base-Backbone interact. energy: 0.288 local terms energy: -134.100358 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -689.235352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.235352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.295110 (E_RNA) where: Base-Base interactions energy: -466.835 where: short stacking energy: -218.040 Base-Backbone interact. energy: -0.456 local terms energy: -222.003824 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -38.785 tors. eta vs tors. theta energy: -67.196 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -685.256152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.256152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.350734 (E_RNA) where: Base-Base interactions energy: -462.524 where: short stacking energy: -223.716 Base-Backbone interact. energy: -0.194 local terms energy: -222.632386 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -40.033 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -67.067 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -623.636029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.636029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.942645 (E_RNA) where: Base-Base interactions energy: -431.243 where: short stacking energy: -196.919 Base-Backbone interact. energy: -0.284 local terms energy: -192.415944 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -32.595 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -562.747176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.747176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.787825 (E_RNA) where: Base-Base interactions energy: -370.729 where: short stacking energy: -174.473 Base-Backbone interact. energy: -0.166 local terms energy: -191.893073 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -543.993224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.993224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.101973 (E_RNA) where: Base-Base interactions energy: -357.048 where: short stacking energy: -161.599 Base-Backbone interact. energy: -1.159 local terms energy: -185.894981 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -45.347 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -43.294 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: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -482.048405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.048405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.076447 (E_RNA) where: Base-Base interactions energy: -312.533 where: short stacking energy: -153.552 Base-Backbone interact. energy: -1.348 local terms energy: -168.195280 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -35.077 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: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -396.008426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.008426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.094094 (E_RNA) where: Base-Base interactions energy: -258.102 where: short stacking energy: -127.377 Base-Backbone interact. energy: -0.543 local terms energy: -137.448431 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -18.730 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: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -359.996969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.996969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.205471 (E_RNA) where: Base-Base interactions energy: -203.985 where: short stacking energy: -106.377 Base-Backbone interact. energy: -0.947 local terms energy: -155.273936 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -15.748 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -348.063568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.063568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.422779 (E_RNA) where: Base-Base interactions energy: -205.332 where: short stacking energy: -101.614 Base-Backbone interact. energy: -0.190 local terms energy: -142.900745 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -20.757 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: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -357.626969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.626969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.801922 (E_RNA) where: Base-Base interactions energy: -219.197 where: short stacking energy: -107.253 Base-Backbone interact. energy: 0.040 local terms energy: -138.644780 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -16.221 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: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -685.640358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.640358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.953424 (E_RNA) where: Base-Base interactions energy: -465.622 where: short stacking energy: -239.215 Base-Backbone interact. energy: -1.052 local terms energy: -219.278844 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -37.163 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -64.669 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: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -686.704051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.704051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.902453 (E_RNA) where: Base-Base interactions energy: -464.014 where: short stacking energy: -222.301 Base-Backbone interact. energy: -0.159 local terms energy: -222.728785 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -61.949 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -619.817885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.817885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.975870 (E_RNA) where: Base-Base interactions energy: -403.610 where: short stacking energy: -182.490 Base-Backbone interact. energy: -0.625 local terms energy: -215.740465 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -583.266351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.266351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.635282 (E_RNA) where: Base-Base interactions energy: -390.273 where: short stacking energy: -172.250 Base-Backbone interact. energy: -0.417 local terms energy: -192.946173 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -39.137 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -568.351408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.351408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.458608 (E_RNA) where: Base-Base interactions energy: -374.112 where: short stacking energy: -177.451 Base-Backbone interact. energy: -0.661 local terms energy: -193.685209 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -511.229844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.229844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.354289 (E_RNA) where: Base-Base interactions energy: -334.618 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.547 local terms energy: -176.189770 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -44.542 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -363.874778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.874778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.881677 (E_RNA) where: Base-Base interactions energy: -231.664 where: short stacking energy: -113.316 Base-Backbone interact. energy: -1.182 local terms energy: -131.035581 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -12.035 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: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -362.571374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.571374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.757767 (E_RNA) where: Base-Base interactions energy: -223.425 where: short stacking energy: -109.681 Base-Backbone interact. energy: -0.328 local terms energy: -139.005220 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -355.406779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.406779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.925979 (E_RNA) where: Base-Base interactions energy: -195.620 where: short stacking energy: -109.523 Base-Backbone interact. energy: 0.021 local terms energy: -160.327382 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -332.753463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.753463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.802253 (E_RNA) where: Base-Base interactions energy: -195.648 where: short stacking energy: -92.793 Base-Backbone interact. energy: -0.748 local terms energy: -136.406750 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -17.871 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: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -681.041237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.041237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.200425 (E_RNA) where: Base-Base interactions energy: -455.287 where: short stacking energy: -223.244 Base-Backbone interact. energy: -0.306 local terms energy: -225.607419 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -64.172 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: 462 Temperature: 0.950000 Total energy: -686.746853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.746853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.812445 (E_RNA) where: Base-Base interactions energy: -472.788 where: short stacking energy: -235.015 Base-Backbone interact. energy: -0.144 local terms energy: -213.879933 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -613.736364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.736364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.836637 (E_RNA) where: Base-Base interactions energy: -410.759 where: short stacking energy: -194.620 Base-Backbone interact. energy: -0.359 local terms energy: -202.718893 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -54.721 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: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -633.249254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.249254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.529834 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -206.862 Base-Backbone interact. energy: -0.868 local terms energy: -208.487415 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -57.130 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -585.396300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.396300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.522091 (E_RNA) where: Base-Base interactions energy: -401.503 where: short stacking energy: -195.919 Base-Backbone interact. energy: -0.365 local terms energy: -183.654471 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -53.460 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: 462 Temperature: 1.150000 Total energy: -508.692756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.692756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.805552 (E_RNA) where: Base-Base interactions energy: -331.264 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.294 local terms energy: -177.247203 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -39.952 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: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -365.191799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.191799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.710178 (E_RNA) where: Base-Base interactions energy: -207.936 where: short stacking energy: -113.331 Base-Backbone interact. energy: 1.507 local terms energy: -159.281492 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -25.445 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -381.537102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.537102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.637436 (E_RNA) where: Base-Base interactions energy: -228.570 where: short stacking energy: -110.580 Base-Backbone interact. energy: -0.587 local terms energy: -152.480223 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -21.956 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: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -353.176875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.176875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.596930 (E_RNA) where: Base-Base interactions energy: -225.646 where: short stacking energy: -120.518 Base-Backbone interact. energy: -0.683 local terms energy: -127.268012 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -348.574075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.574075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.886781 (E_RNA) where: Base-Base interactions energy: -209.792 where: short stacking energy: -109.536 Base-Backbone interact. energy: 2.393 local terms energy: -141.487641 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -18.944 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -707.677304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.677304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.753466 (E_RNA) where: Base-Base interactions energy: -473.343 where: short stacking energy: -230.529 Base-Backbone interact. energy: -0.448 local terms energy: -233.962829 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -45.181 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -67.170 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: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -675.227875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.227875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.451329 (E_RNA) where: Base-Base interactions energy: -447.954 where: short stacking energy: -213.789 Base-Backbone interact. energy: -0.168 local terms energy: -227.329410 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -66.367 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -601.343645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.343645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.448146 (E_RNA) where: Base-Base interactions energy: -402.006 where: short stacking energy: -191.346 Base-Backbone interact. energy: -0.162 local terms energy: -199.279638 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -53.043 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: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -602.342075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.342075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.526698 (E_RNA) where: Base-Base interactions energy: -411.112 where: short stacking energy: -183.036 Base-Backbone interact. energy: -1.352 local terms energy: -190.062658 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -41.004 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: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -609.006944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.006944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.075165 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -199.771 Base-Backbone interact. energy: -1.280 local terms energy: -186.997057 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -483.512334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.512334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.702411 (E_RNA) where: Base-Base interactions energy: -313.452 where: short stacking energy: -144.047 Base-Backbone interact. energy: -0.459 local terms energy: -169.791110 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -360.082836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.082836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.556678 (E_RNA) where: Base-Base interactions energy: -207.185 where: short stacking energy: -101.822 Base-Backbone interact. energy: -1.177 local terms energy: -152.194458 where: bonds (distance) C4'-P energy: -32.545 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -22.600 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -382.059012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.059012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.367426 (E_RNA) where: Base-Base interactions energy: -231.621 where: short stacking energy: -116.449 Base-Backbone interact. energy: -0.696 local terms energy: -150.050619 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -345.542429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.542429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.045174 (E_RNA) where: Base-Base interactions energy: -210.658 where: short stacking energy: -106.415 Base-Backbone interact. energy: -0.346 local terms energy: -135.041328 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -332.830047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.830047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.860168 (E_RNA) where: Base-Base interactions energy: -200.993 where: short stacking energy: -98.624 Base-Backbone interact. energy: -0.307 local terms energy: -131.560186 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -694.047752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.047752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.102785 (E_RNA) where: Base-Base interactions energy: -463.435 where: short stacking energy: -227.206 Base-Backbone interact. energy: -0.710 local terms energy: -229.957934 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -66.428 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -686.202405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.202405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.309678 (E_RNA) where: Base-Base interactions energy: -478.619 where: short stacking energy: -224.965 Base-Backbone interact. energy: -0.218 local terms energy: -207.472926 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -59.326 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -595.655709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.655709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.691896 (E_RNA) where: Base-Base interactions energy: -395.217 where: short stacking energy: -183.579 Base-Backbone interact. energy: -0.660 local terms energy: -199.814836 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -39.156 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -579.003919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.003919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.261985 (E_RNA) where: Base-Base interactions energy: -403.869 where: short stacking energy: -194.391 Base-Backbone interact. energy: -0.878 local terms energy: -174.514942 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -46.867 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: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -588.698322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.698322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.968773 (E_RNA) where: Base-Base interactions energy: -397.580 where: short stacking energy: -173.909 Base-Backbone interact. energy: -1.077 local terms energy: -190.311747 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -48.834 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: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -471.909792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.909792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.010648 (E_RNA) where: Base-Base interactions energy: -295.974 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.182 local terms energy: -175.855029 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -429.987603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.987603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.073734 (E_RNA) where: Base-Base interactions energy: -260.005 where: short stacking energy: -123.426 Base-Backbone interact. energy: -1.235 local terms energy: -168.834084 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -25.772 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: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -421.884312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.884312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.957752 (E_RNA) where: Base-Base interactions energy: -255.790 where: short stacking energy: -133.074 Base-Backbone interact. energy: 1.783 local terms energy: -167.950185 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -344.700411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.700411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.754199 (E_RNA) where: Base-Base interactions energy: -206.737 where: short stacking energy: -98.837 Base-Backbone interact. energy: -1.414 local terms energy: -136.602979 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -17.391 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: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -354.406493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.406493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.935035 (E_RNA) where: Base-Base interactions energy: -213.606 where: short stacking energy: -112.289 Base-Backbone interact. energy: -0.021 local terms energy: -141.307402 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -26.478 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: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -693.935213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.935213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.951288 (E_RNA) where: Base-Base interactions energy: -468.027 where: short stacking energy: -231.267 Base-Backbone interact. energy: -0.623 local terms energy: -225.300991 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -69.626 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: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -695.134084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.134084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.265281 (E_RNA) where: Base-Base interactions energy: -483.203 where: short stacking energy: -223.182 Base-Backbone interact. energy: -0.261 local terms energy: -211.801512 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -42.716 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -65.227 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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -607.391630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.391630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.391630 (E_RNA) where: Base-Base interactions energy: -405.034 where: short stacking energy: -176.784 Base-Backbone interact. energy: -0.305 local terms energy: -202.052600 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -48.438 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: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -599.871335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.871335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.153587 (E_RNA) where: Base-Base interactions energy: -403.698 where: short stacking energy: -183.116 Base-Backbone interact. energy: -1.220 local terms energy: -195.236442 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -535.251959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.251959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.251959 (E_RNA) where: Base-Base interactions energy: -360.568 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.905 local terms energy: -173.778819 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -42.497 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: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -441.267568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.267568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.439226 (E_RNA) where: Base-Base interactions energy: -278.467 where: short stacking energy: -138.840 Base-Backbone interact. energy: -0.699 local terms energy: -162.272842 where: bonds (distance) C4'-P energy: -36.812 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -33.696 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: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -479.171661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.171661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.391312 (E_RNA) where: Base-Base interactions energy: -305.751 where: short stacking energy: -143.816 Base-Backbone interact. energy: -0.408 local terms energy: -173.231718 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -44.366 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: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -415.904038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.904038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.190230 (E_RNA) where: Base-Base interactions energy: -246.640 where: short stacking energy: -135.889 Base-Backbone interact. energy: 0.648 local terms energy: -170.199162 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -369.289216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.289216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.502415 (E_RNA) where: Base-Base interactions energy: -233.881 where: short stacking energy: -127.227 Base-Backbone interact. energy: 0.373 local terms energy: -135.994124 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -339.433277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.433277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.456735 (E_RNA) where: Base-Base interactions energy: -205.867 where: short stacking energy: -105.092 Base-Backbone interact. energy: 2.343 local terms energy: -135.933360 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -16.643 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: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -701.153639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.153639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.342253 (E_RNA) where: Base-Base interactions energy: -472.399 where: short stacking energy: -232.423 Base-Backbone interact. energy: 1.142 local terms energy: -230.084997 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -66.962 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -676.708595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.708595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.766096 (E_RNA) where: Base-Base interactions energy: -458.357 where: short stacking energy: -226.153 Base-Backbone interact. energy: 0.955 local terms energy: -219.363783 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -63.124 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -607.453006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.453006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.515060 (E_RNA) where: Base-Base interactions energy: -419.814 where: short stacking energy: -198.651 Base-Backbone interact. energy: -0.456 local terms energy: -187.245035 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -53.450 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -612.785638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.785638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.828899 (E_RNA) where: Base-Base interactions energy: -436.340 where: short stacking energy: -194.886 Base-Backbone interact. energy: -1.379 local terms energy: -175.109404 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -45.839 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: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -549.051133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.051133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.110523 (E_RNA) where: Base-Base interactions energy: -384.529 where: short stacking energy: -174.362 Base-Backbone interact. energy: -1.045 local terms energy: -163.535963 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -45.710 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: 466 Temperature: 1.150000 Total energy: -473.542115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.542115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.828832 (E_RNA) where: Base-Base interactions energy: -298.457 where: short stacking energy: -153.356 Base-Backbone interact. energy: -0.515 local terms energy: -174.856978 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -46.028 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: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -491.942280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.942280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.345017 (E_RNA) where: Base-Base interactions energy: -328.605 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.737 local terms energy: -163.002889 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -42.424 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: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -375.494596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.494596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.622154 (E_RNA) where: Base-Base interactions energy: -227.942 where: short stacking energy: -116.266 Base-Backbone interact. energy: -0.352 local terms energy: -147.327910 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -378.007430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.007430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.063558 (E_RNA) where: Base-Base interactions energy: -234.540 where: short stacking energy: -127.121 Base-Backbone interact. energy: -0.989 local terms energy: -142.534236 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -20.012 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: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -345.647183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.647183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.144773 (E_RNA) where: Base-Base interactions energy: -198.842 where: short stacking energy: -109.956 Base-Backbone interact. energy: 0.398 local terms energy: -147.700111 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -38.951 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -26.269 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: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -691.899623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.899623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.999723 (E_RNA) where: Base-Base interactions energy: -464.679 where: short stacking energy: -224.965 Base-Backbone interact. energy: -0.165 local terms energy: -227.156212 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -66.957 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -626.677054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.677054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.863734 (E_RNA) where: Base-Base interactions energy: -430.914 where: short stacking energy: -201.119 Base-Backbone interact. energy: -0.246 local terms energy: -195.704343 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -668.765981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.765981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.054296 (E_RNA) where: Base-Base interactions energy: -444.965 where: short stacking energy: -221.408 Base-Backbone interact. energy: -0.347 local terms energy: -223.742009 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -67.972 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: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -569.846025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.846025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.189733 (E_RNA) where: Base-Base interactions energy: -393.096 where: short stacking energy: -175.820 Base-Backbone interact. energy: -0.657 local terms energy: -176.436896 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -44.293 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: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -588.741431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.741431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.986944 (E_RNA) where: Base-Base interactions energy: -398.091 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.515 local terms energy: -190.380331 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -446.306237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.306237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.794263 (E_RNA) where: Base-Base interactions energy: -279.718 where: short stacking energy: -134.176 Base-Backbone interact. energy: -0.474 local terms energy: -166.602296 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -40.944 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -27.397 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -418.563124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.563124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.784366 (E_RNA) where: Base-Base interactions energy: -256.757 where: short stacking energy: -131.391 Base-Backbone interact. energy: -0.247 local terms energy: -161.780412 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -30.221 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: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -390.049532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.049532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.306089 (E_RNA) where: Base-Base interactions energy: -238.549 where: short stacking energy: -110.744 Base-Backbone interact. energy: -1.884 local terms energy: -149.872661 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -371.301706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.301706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.639843 (E_RNA) where: Base-Base interactions energy: -227.138 where: short stacking energy: -110.952 Base-Backbone interact. energy: 0.075 local terms energy: -144.577048 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -346.505729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.505729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.509305 (E_RNA) where: Base-Base interactions energy: -220.004 where: short stacking energy: -92.369 Base-Backbone interact. energy: 0.586 local terms energy: -127.091245 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -10.916 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: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -676.845392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.845392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.219111 (E_RNA) where: Base-Base interactions energy: -465.409 where: short stacking energy: -229.398 Base-Backbone interact. energy: -0.481 local terms energy: -211.328741 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -64.116 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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -642.456141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.456141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.719066 (E_RNA) where: Base-Base interactions energy: -428.064 where: short stacking energy: -199.380 Base-Backbone interact. energy: -0.487 local terms energy: -214.168014 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -663.549220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.549220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.702663 (E_RNA) where: Base-Base interactions energy: -461.868 where: short stacking energy: -222.194 Base-Backbone interact. energy: -0.403 local terms energy: -201.431937 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -61.494 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -572.657235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.657235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.921808 (E_RNA) where: Base-Base interactions energy: -393.756 where: short stacking energy: -197.483 Base-Backbone interact. energy: 3.588 local terms energy: -182.754169 where: bonds (distance) C4'-P energy: -39.431 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -598.447287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.447287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710223 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -191.865 Base-Backbone interact. energy: -0.537 local terms energy: -194.223211 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -440.476553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.476553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.673391 (E_RNA) where: Base-Base interactions energy: -264.345 where: short stacking energy: -124.710 Base-Backbone interact. energy: -0.151 local terms energy: -176.177579 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -40.564 flat angles P-C4'-P energy: -31.103 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -438.104395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.104395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.399261 (E_RNA) where: Base-Base interactions energy: -290.390 where: short stacking energy: -133.924 Base-Backbone interact. energy: -0.731 local terms energy: -147.278935 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -32.889 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: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -372.537955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.537955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.643541 (E_RNA) where: Base-Base interactions energy: -221.325 where: short stacking energy: -112.590 Base-Backbone interact. energy: 0.334 local terms energy: -151.652204 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -18.161 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: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -347.119742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.119742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.281961 (E_RNA) where: Base-Base interactions energy: -209.355 where: short stacking energy: -101.045 Base-Backbone interact. energy: 0.853 local terms energy: -138.780421 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -18.295 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: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -361.058761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.058761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.066804 (E_RNA) where: Base-Base interactions energy: -230.039 where: short stacking energy: -126.832 Base-Backbone interact. energy: -0.599 local terms energy: -130.428876 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -28.894 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: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -683.983323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.983323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.991317 (E_RNA) where: Base-Base interactions energy: -461.939 where: short stacking energy: -229.276 Base-Backbone interact. energy: -0.016 local terms energy: -222.036751 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -45.830 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -65.218 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -674.135990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.135990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.161224 (E_RNA) where: Base-Base interactions energy: -453.458 where: short stacking energy: -220.914 Base-Backbone interact. energy: -0.379 local terms energy: -220.324485 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -64.179 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -618.321705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.321705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.349214 (E_RNA) where: Base-Base interactions energy: -414.729 where: short stacking energy: -203.413 Base-Backbone interact. energy: -0.677 local terms energy: -202.943243 where: bonds (distance) C4'-P energy: -40.632 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -566.095296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.095296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.265831 (E_RNA) where: Base-Base interactions energy: -385.771 where: short stacking energy: -172.215 Base-Backbone interact. energy: -0.583 local terms energy: -179.911236 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -42.523 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: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -541.177403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.177403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.325473 (E_RNA) where: Base-Base interactions energy: -355.920 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.276 local terms energy: -185.129002 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -456.232314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.232314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.802266 (E_RNA) where: Base-Base interactions energy: -274.726 where: short stacking energy: -137.962 Base-Backbone interact. energy: -1.991 local terms energy: -180.085383 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -39.267 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: 469 Temperature: 1.200000 Total energy: -413.996975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.996975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.147740 (E_RNA) where: Base-Base interactions energy: -261.799 where: short stacking energy: -127.287 Base-Backbone interact. energy: -1.044 local terms energy: -151.304774 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -377.369549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.369549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.740886 (E_RNA) where: Base-Base interactions energy: -213.907 where: short stacking energy: -119.562 Base-Backbone interact. energy: 1.296 local terms energy: -165.130079 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -40.044 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -392.424092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.424092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.037177 (E_RNA) where: Base-Base interactions energy: -225.195 where: short stacking energy: -127.935 Base-Backbone interact. energy: 1.189 local terms energy: -169.031979 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -379.164438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.164438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.276515 (E_RNA) where: Base-Base interactions energy: -218.363 where: short stacking energy: -106.297 Base-Backbone interact. energy: -0.573 local terms energy: -160.340782 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -23.480 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: 470 Temperature: 0.900000 Total energy: -679.965184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.965184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.995967 (E_RNA) where: Base-Base interactions energy: -454.937 where: short stacking energy: -217.973 Base-Backbone interact. energy: -0.442 local terms energy: -224.616892 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -43.104 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -35.843 tors. eta vs tors. theta energy: -63.157 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -684.942113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.942113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.081957 (E_RNA) where: Base-Base interactions energy: -465.664 where: short stacking energy: -232.085 Base-Backbone interact. energy: -0.767 local terms energy: -218.650849 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -67.694 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: 470 Temperature: 1.000000 Total energy: -623.404079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.404079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.425964 (E_RNA) where: Base-Base interactions energy: -432.707 where: short stacking energy: -207.815 Base-Backbone interact. energy: 3.663 local terms energy: -194.381982 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -591.870762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.870762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.902010 (E_RNA) where: Base-Base interactions energy: -408.811 where: short stacking energy: -183.248 Base-Backbone interact. energy: 0.569 local terms energy: -183.660205 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -533.293324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.293324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.709519 (E_RNA) where: Base-Base interactions energy: -345.524 where: short stacking energy: -179.855 Base-Backbone interact. energy: -0.152 local terms energy: -188.033256 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -497.783164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.783164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.212338 (E_RNA) where: Base-Base interactions energy: -319.692 where: short stacking energy: -142.109 Base-Backbone interact. energy: -0.370 local terms energy: -178.150724 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -35.382 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: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -401.541250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.541250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.552172 (E_RNA) where: Base-Base interactions energy: -243.235 where: short stacking energy: -131.935 Base-Backbone interact. energy: -0.215 local terms energy: -158.102491 where: bonds (distance) C4'-P energy: -35.865 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -31.796 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: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -381.178445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.178445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.400700 (E_RNA) where: Base-Base interactions energy: -224.258 where: short stacking energy: -107.092 Base-Backbone interact. energy: 0.409 local terms energy: -157.550972 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -364.553334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.553334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.955964 (E_RNA) where: Base-Base interactions energy: -203.259 where: short stacking energy: -108.063 Base-Backbone interact. energy: -0.497 local terms energy: -161.199234 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -337.920045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.920045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.471978 (E_RNA) where: Base-Base interactions energy: -207.545 where: short stacking energy: -110.902 Base-Backbone interact. energy: -0.218 local terms energy: -130.709187 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -13.091 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: 471 Temperature: 0.900000 Total energy: -686.320863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.320863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.326723 (E_RNA) where: Base-Base interactions energy: -460.498 where: short stacking energy: -221.954 Base-Backbone interact. energy: -0.865 local terms energy: -224.964169 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -67.105 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: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -681.705378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.705378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.733081 (E_RNA) where: Base-Base interactions energy: -452.561 where: short stacking energy: -216.340 Base-Backbone interact. energy: -0.376 local terms energy: -228.796189 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -67.367 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: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -619.769614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.769614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.802721 (E_RNA) where: Base-Base interactions energy: -415.170 where: short stacking energy: -199.297 Base-Backbone interact. energy: -0.370 local terms energy: -204.263066 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -51.876 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: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -590.294329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.294329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.353812 (E_RNA) where: Base-Base interactions energy: -413.754 where: short stacking energy: -169.203 Base-Backbone interact. energy: 0.921 local terms energy: -177.521097 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -510.432152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.432152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.482003 (E_RNA) where: Base-Base interactions energy: -336.871 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.768 local terms energy: -172.843852 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -498.650298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.650298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.840333 (E_RNA) where: Base-Base interactions energy: -326.809 where: short stacking energy: -164.120 Base-Backbone interact. energy: -1.388 local terms energy: -170.643081 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -38.073 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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -412.211992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.211992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.626203 (E_RNA) where: Base-Base interactions energy: -248.201 where: short stacking energy: -134.770 Base-Backbone interact. energy: 0.323 local terms energy: -164.748914 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -369.765035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.765035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.011621 (E_RNA) where: Base-Base interactions energy: -224.359 where: short stacking energy: -122.219 Base-Backbone interact. energy: -0.201 local terms energy: -145.451658 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -24.324 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: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -347.557352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.557352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.726479 (E_RNA) where: Base-Base interactions energy: -216.959 where: short stacking energy: -101.815 Base-Backbone interact. energy: -0.435 local terms energy: -130.332461 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -17.251 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -330.776491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.776491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.297141 (E_RNA) where: Base-Base interactions energy: -188.941 where: short stacking energy: -95.013 Base-Backbone interact. energy: -0.233 local terms energy: -142.123458 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -19.856 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: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -704.548090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.548090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.719988 (E_RNA) where: Base-Base interactions energy: -464.031 where: short stacking energy: -230.148 Base-Backbone interact. energy: -0.777 local terms energy: -239.912100 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -66.066 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: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -680.769013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.769013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.839371 (E_RNA) where: Base-Base interactions energy: -469.005 where: short stacking energy: -227.145 Base-Backbone interact. energy: -0.256 local terms energy: -211.578566 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -63.954 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: 472 Temperature: 1.000000 Total energy: -608.792055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.792055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.849952 (E_RNA) where: Base-Base interactions energy: -412.509 where: short stacking energy: -195.807 Base-Backbone interact. energy: -0.083 local terms energy: -196.258168 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -599.622188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.622188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.712108 (E_RNA) where: Base-Base interactions energy: -410.973 where: short stacking energy: -194.354 Base-Backbone interact. energy: -1.098 local terms energy: -187.641079 where: bonds (distance) C4'-P energy: -36.746 bonds (distance) P-C4' energy: -38.518 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -546.493913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.493913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.829908 (E_RNA) where: Base-Base interactions energy: -365.911 where: short stacking energy: -180.242 Base-Backbone interact. energy: 0.873 local terms energy: -181.791655 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -45.663 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -41.324 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: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -535.792962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.792962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.808113 (E_RNA) where: Base-Base interactions energy: -354.931 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.207 local terms energy: -180.670500 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -43.791 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: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -403.380575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.380575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.859292 (E_RNA) where: Base-Base interactions energy: -248.763 where: short stacking energy: -124.431 Base-Backbone interact. energy: -0.778 local terms energy: -154.317473 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -39.258 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -28.495 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: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -350.138167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.138167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.411097 (E_RNA) where: Base-Base interactions energy: -224.148 where: short stacking energy: -112.906 Base-Backbone interact. energy: -0.497 local terms energy: -125.766523 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -18.918 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: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -358.595117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.595117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.617321 (E_RNA) where: Base-Base interactions energy: -200.429 where: short stacking energy: -105.473 Base-Backbone interact. energy: -1.143 local terms energy: -157.045498 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -28.721 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: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -322.070693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.070693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.290894 (E_RNA) where: Base-Base interactions energy: -191.315 where: short stacking energy: -94.427 Base-Backbone interact. energy: -1.488 local terms energy: -129.487854 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -10.930 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -685.193225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.193225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.304286 (E_RNA) where: Base-Base interactions energy: -454.147 where: short stacking energy: -216.782 Base-Backbone interact. energy: -0.776 local terms energy: -230.381912 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -63.666 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: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -681.530372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.530372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.832220 (E_RNA) where: Base-Base interactions energy: -459.250 where: short stacking energy: -208.355 Base-Backbone interact. energy: -0.312 local terms energy: -222.270508 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -60.944 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: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -618.035620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.035620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.200498 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -189.362 Base-Backbone interact. energy: -0.299 local terms energy: -202.000035 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -46.875 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: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -588.189528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.189528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.257182 (E_RNA) where: Base-Base interactions energy: -407.765 where: short stacking energy: -179.907 Base-Backbone interact. energy: -0.962 local terms energy: -179.530482 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -495.514398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.514398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.696771 (E_RNA) where: Base-Base interactions energy: -319.714 where: short stacking energy: -169.493 Base-Backbone interact. energy: 1.276 local terms energy: -177.258359 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -46.474 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: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -481.861739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.861739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.994785 (E_RNA) where: Base-Base interactions energy: -311.279 where: short stacking energy: -150.946 Base-Backbone interact. energy: -0.583 local terms energy: -170.131990 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -31.414 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: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -395.129982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.129982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.495531 (E_RNA) where: Base-Base interactions energy: -241.086 where: short stacking energy: -136.127 Base-Backbone interact. energy: -0.379 local terms energy: -154.030444 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -30.389 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: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -346.112575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.112575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.255490 (E_RNA) where: Base-Base interactions energy: -193.761 where: short stacking energy: -95.276 Base-Backbone interact. energy: -0.601 local terms energy: -151.893482 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -24.115 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: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -340.097235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.097235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.159255 (E_RNA) where: Base-Base interactions energy: -208.796 where: short stacking energy: -113.492 Base-Backbone interact. energy: -0.681 local terms energy: -130.681993 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -16.712 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: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -341.442166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.442166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.070216 (E_RNA) where: Base-Base interactions energy: -215.228 where: short stacking energy: -111.506 Base-Backbone interact. energy: 3.242 local terms energy: -130.084249 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -13.163 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: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -668.772616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.772616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.822652 (E_RNA) where: Base-Base interactions energy: -450.655 where: short stacking energy: -211.363 Base-Backbone interact. energy: -0.778 local terms energy: -217.389799 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -65.689 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: 474 Temperature: 0.950000 Total energy: -685.397416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.397416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.460509 (E_RNA) where: Base-Base interactions energy: -461.930 where: short stacking energy: -219.140 Base-Backbone interact. energy: -0.340 local terms energy: -223.190965 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -60.981 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: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -622.556760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.556760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.916373 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -192.748 Base-Backbone interact. energy: -0.354 local terms energy: -203.342650 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -59.685 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -601.249274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.249274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.324856 (E_RNA) where: Base-Base interactions energy: -410.789 where: short stacking energy: -194.227 Base-Backbone interact. energy: -0.703 local terms energy: -189.833282 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -519.248802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.248802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.385617 (E_RNA) where: Base-Base interactions energy: -335.794 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.193 local terms energy: -183.398568 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -492.427898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.427898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.541374 (E_RNA) where: Base-Base interactions energy: -323.512 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.766 local terms energy: -168.263363 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -44.443 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: 474 Temperature: 1.200000 Total energy: -386.987279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.987279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.105190 (E_RNA) where: Base-Base interactions energy: -231.186 where: short stacking energy: -117.434 Base-Backbone interact. energy: -0.604 local terms energy: -155.315957 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -26.817 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: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -392.530002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.530002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.727580 (E_RNA) where: Base-Base interactions energy: -251.754 where: short stacking energy: -137.210 Base-Backbone interact. energy: 1.743 local terms energy: -142.717299 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -36.366 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: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -350.170566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.170566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.187482 (E_RNA) where: Base-Base interactions energy: -203.496 where: short stacking energy: -106.099 Base-Backbone interact. energy: 0.008 local terms energy: -146.699527 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -22.899 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: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -345.397651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.397651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.458854 (E_RNA) where: Base-Base interactions energy: -206.400 where: short stacking energy: -113.356 Base-Backbone interact. energy: 1.372 local terms energy: -140.430961 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -21.620 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: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -685.563320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.563320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.794383 (E_RNA) where: Base-Base interactions energy: -461.007 where: short stacking energy: -226.193 Base-Backbone interact. energy: -0.399 local terms energy: -224.387991 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -65.004 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -665.229429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.229429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.346244 (E_RNA) where: Base-Base interactions energy: -453.399 where: short stacking energy: -218.819 Base-Backbone interact. energy: -0.383 local terms energy: -211.563877 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -34.143 tors. eta vs tors. theta energy: -63.716 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: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -619.727600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.727600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.848867 (E_RNA) where: Base-Base interactions energy: -420.644 where: short stacking energy: -187.876 Base-Backbone interact. energy: -0.329 local terms energy: -198.876694 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -606.764516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.764516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.764516 (E_RNA) where: Base-Base interactions energy: -420.801 where: short stacking energy: -190.289 Base-Backbone interact. energy: -0.616 local terms energy: -185.348132 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -51.087 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: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -531.066322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.066322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.278571 (E_RNA) where: Base-Base interactions energy: -340.746 where: short stacking energy: -162.851 Base-Backbone interact. energy: -1.454 local terms energy: -189.078832 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -43.222 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -478.045881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.045881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.054696 (E_RNA) where: Base-Base interactions energy: -297.478 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.521 local terms energy: -180.055014 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -40.349 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: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -389.871740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.871740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.911410 (E_RNA) where: Base-Base interactions energy: -238.838 where: short stacking energy: -112.005 Base-Backbone interact. energy: -1.223 local terms energy: -149.851023 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -20.092 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: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -370.242829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.242829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.276599 (E_RNA) where: Base-Base interactions energy: -238.931 where: short stacking energy: -126.259 Base-Backbone interact. energy: -0.739 local terms energy: -130.606700 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -369.770727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.770727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.355883 (E_RNA) where: Base-Base interactions energy: -228.900 where: short stacking energy: -110.171 Base-Backbone interact. energy: -0.497 local terms energy: -140.959116 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -24.438 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: 475 Temperature: 1.350000 Total energy: -334.086749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.086749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.137618 (E_RNA) where: Base-Base interactions energy: -189.288 where: short stacking energy: -89.451 Base-Backbone interact. energy: 0.315 local terms energy: -145.165377 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -36.878 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -22.631 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: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -700.040197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.040197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.147373 (E_RNA) where: Base-Base interactions energy: -473.419 where: short stacking energy: -230.026 Base-Backbone interact. energy: -1.002 local terms energy: -225.726106 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -69.174 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: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -682.009655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.009655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.237606 (E_RNA) where: Base-Base interactions energy: -454.513 where: short stacking energy: -216.150 Base-Backbone interact. energy: -0.237 local terms energy: -227.487339 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -65.383 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: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -632.196471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.196471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.269232 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -199.652 Base-Backbone interact. energy: -0.190 local terms energy: -206.491879 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -55.576 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -583.325471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.325471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.820038 (E_RNA) where: Base-Base interactions energy: -398.229 where: short stacking energy: -171.318 Base-Backbone interact. energy: -1.248 local terms energy: -184.342363 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -500.279951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.279951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.460842 (E_RNA) where: Base-Base interactions energy: -333.553 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.424 local terms energy: -166.483787 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -464.192872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.192872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.232843 (E_RNA) where: Base-Base interactions energy: -296.031 where: short stacking energy: -143.972 Base-Backbone interact. energy: -0.280 local terms energy: -167.921908 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -395.885110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.885110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.938353 (E_RNA) where: Base-Base interactions energy: -231.521 where: short stacking energy: -124.310 Base-Backbone interact. energy: -0.410 local terms energy: -164.007929 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -28.412 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: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -364.062314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.062314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.172721 (E_RNA) where: Base-Base interactions energy: -223.482 where: short stacking energy: -109.877 Base-Backbone interact. energy: -1.811 local terms energy: -138.879565 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -26.722 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: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -360.878627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.878627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.890842 (E_RNA) where: Base-Base interactions energy: -235.936 where: short stacking energy: -107.478 Base-Backbone interact. energy: 0.447 local terms energy: -125.401555 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -321.475861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.475861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.904327 (E_RNA) where: Base-Base interactions energy: -193.903 where: short stacking energy: -107.197 Base-Backbone interact. energy: -0.509 local terms energy: -127.491949 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -18.944 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: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -699.907173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.907173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.006177 (E_RNA) where: Base-Base interactions energy: -461.182 where: short stacking energy: -224.263 Base-Backbone interact. energy: -0.193 local terms energy: -238.630919 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -66.082 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: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -675.091978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.091978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.303235 (E_RNA) where: Base-Base interactions energy: -459.786 where: short stacking energy: -226.728 Base-Backbone interact. energy: 1.063 local terms energy: -216.581087 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -64.448 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: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -648.940769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.940769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.201596 (E_RNA) where: Base-Base interactions energy: -430.848 where: short stacking energy: -187.508 Base-Backbone interact. energy: -0.447 local terms energy: -217.907288 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -59.069 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: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -594.127858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.127858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.185295 (E_RNA) where: Base-Base interactions energy: -396.788 where: short stacking energy: -175.807 Base-Backbone interact. energy: -0.659 local terms energy: -196.738799 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -48.546 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: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -524.485402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.485402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.618801 (E_RNA) where: Base-Base interactions energy: -336.978 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.575 local terms energy: -187.065232 where: bonds (distance) C4'-P energy: -39.079 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -468.459691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.459691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.486714 (E_RNA) where: Base-Base interactions energy: -295.277 where: short stacking energy: -140.597 Base-Backbone interact. energy: -0.510 local terms energy: -172.699656 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -40.077 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: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -422.167643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.167643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.276856 (E_RNA) where: Base-Base interactions energy: -274.991 where: short stacking energy: -126.212 Base-Backbone interact. energy: -0.445 local terms energy: -146.840924 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -29.383 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: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -354.423600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.423600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.786853 (E_RNA) where: Base-Base interactions energy: -209.258 where: short stacking energy: -103.180 Base-Backbone interact. energy: -0.583 local terms energy: -144.945930 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -13.988 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: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -350.929420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.929420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.020893 (E_RNA) where: Base-Base interactions energy: -221.874 where: short stacking energy: -112.188 Base-Backbone interact. energy: -0.238 local terms energy: -128.909080 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -22.792 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: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -327.638050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.638050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.762737 (E_RNA) where: Base-Base interactions energy: -199.434 where: short stacking energy: -101.424 Base-Backbone interact. energy: 1.473 local terms energy: -129.801026 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -14.164 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: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -697.063263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.063263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.064516 (E_RNA) where: Base-Base interactions energy: -463.907 where: short stacking energy: -224.550 Base-Backbone interact. energy: -0.468 local terms energy: -232.689651 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -68.719 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -676.036284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.036284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.358355 (E_RNA) where: Base-Base interactions energy: -453.981 where: short stacking energy: -219.729 Base-Backbone interact. energy: 1.140 local terms energy: -223.517766 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -64.614 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: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -618.373301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.373301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.605109 (E_RNA) where: Base-Base interactions energy: -417.130 where: short stacking energy: -190.899 Base-Backbone interact. energy: -0.151 local terms energy: -201.323683 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -595.434976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.505682 (E_RNA) where: Base-Base interactions energy: -403.200 where: short stacking energy: -183.454 Base-Backbone interact. energy: -0.125 local terms energy: -192.180386 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -514.671514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.671514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.079682 (E_RNA) where: Base-Base interactions energy: -337.320 where: short stacking energy: -172.961 Base-Backbone interact. energy: 0.073 local terms energy: -177.832691 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -477.244028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.244028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.301963 (E_RNA) where: Base-Base interactions energy: -307.036 where: short stacking energy: -154.021 Base-Backbone interact. energy: 2.067 local terms energy: -172.332879 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -391.093656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.093656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.173208 (E_RNA) where: Base-Base interactions energy: -229.572 where: short stacking energy: -128.605 Base-Backbone interact. energy: 0.123 local terms energy: -161.724063 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -362.723400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.723400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.909690 (E_RNA) where: Base-Base interactions energy: -207.259 where: short stacking energy: -96.581 Base-Backbone interact. energy: 0.912 local terms energy: -156.562641 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -367.733754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.733754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.744561 (E_RNA) where: Base-Base interactions energy: -220.224 where: short stacking energy: -123.828 Base-Backbone interact. energy: 0.396 local terms energy: -147.916425 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -20.634 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: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -329.715460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.715460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.790126 (E_RNA) where: Base-Base interactions energy: -187.273 where: short stacking energy: -92.189 Base-Backbone interact. energy: -0.720 local terms energy: -141.796602 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -36.026 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -13.684 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: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -684.988613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.988613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.019103 (E_RNA) where: Base-Base interactions energy: -465.454 where: short stacking energy: -224.973 Base-Backbone interact. energy: -0.933 local terms energy: -218.632607 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -65.181 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -678.004222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.004222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.462307 (E_RNA) where: Base-Base interactions energy: -461.864 where: short stacking energy: -225.825 Base-Backbone interact. energy: -0.592 local terms energy: -216.006476 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -61.886 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: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -623.258414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.258414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.413101 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -197.890 Base-Backbone interact. energy: -0.715 local terms energy: -193.271352 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -51.379 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: 479 Temperature: 1.050000 Total energy: -612.521808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.521808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.779967 (E_RNA) where: Base-Base interactions energy: -413.906 where: short stacking energy: -185.876 Base-Backbone interact. energy: -1.067 local terms energy: -197.807620 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -49.259 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: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -515.996833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.996833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.209030 (E_RNA) where: Base-Base interactions energy: -334.881 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.507 local terms energy: -180.820708 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -477.556234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.556234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.636831 (E_RNA) where: Base-Base interactions energy: -306.914 where: short stacking energy: -149.518 Base-Backbone interact. energy: -0.975 local terms energy: -169.747501 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -396.498722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.498722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.723271 (E_RNA) where: Base-Base interactions energy: -246.496 where: short stacking energy: -130.364 Base-Backbone interact. energy: -0.465 local terms energy: -149.762304 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -21.952 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: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -372.865281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.865281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.974578 (E_RNA) where: Base-Base interactions energy: -227.067 where: short stacking energy: -114.860 Base-Backbone interact. energy: -0.395 local terms energy: -145.512950 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -17.852 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: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -377.914460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.914460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.947256 (E_RNA) where: Base-Base interactions energy: -229.407 where: short stacking energy: -122.107 Base-Backbone interact. energy: -1.744 local terms energy: -146.797058 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -24.521 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: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -341.373219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.373219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.763839 (E_RNA) where: Base-Base interactions energy: -210.582 where: short stacking energy: -103.570 Base-Backbone interact. energy: 0.188 local terms energy: -131.370612 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -702.600145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.600145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.720171 (E_RNA) where: Base-Base interactions energy: -476.207 where: short stacking energy: -241.362 Base-Backbone interact. energy: 0.379 local terms energy: -226.891692 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -69.835 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -671.824772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.824772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.028586 (E_RNA) where: Base-Base interactions energy: -444.488 where: short stacking energy: -217.582 Base-Backbone interact. energy: -0.556 local terms energy: -226.985251 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -65.792 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: 480 Temperature: 1.000000 Total energy: -612.427564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.427564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.497554 (E_RNA) where: Base-Base interactions energy: -402.504 where: short stacking energy: -195.766 Base-Backbone interact. energy: -0.274 local terms energy: -209.720289 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -48.550 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -52.772 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: 480 Temperature: 1.050000 Total energy: -616.523303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.523303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.718356 (E_RNA) where: Base-Base interactions energy: -420.574 where: short stacking energy: -203.535 Base-Backbone interact. energy: -0.716 local terms energy: -195.428993 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -533.094149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.094149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.149379 (E_RNA) where: Base-Base interactions energy: -342.524 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.429 local terms energy: -190.195891 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -45.609 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: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -484.781478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.781478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.046006 (E_RNA) where: Base-Base interactions energy: -320.844 where: short stacking energy: -171.297 Base-Backbone interact. energy: 0.292 local terms energy: -164.493925 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -46.569 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: 480 Temperature: 1.200000 Total energy: -421.966910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.966910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.533409 (E_RNA) where: Base-Base interactions energy: -254.763 where: short stacking energy: -130.881 Base-Backbone interact. energy: -0.227 local terms energy: -167.543276 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -366.856303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.856303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.042234 (E_RNA) where: Base-Base interactions energy: -219.468 where: short stacking energy: -120.405 Base-Backbone interact. energy: 0.663 local terms energy: -148.237263 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -385.100661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.100661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.075670 (E_RNA) where: Base-Base interactions energy: -247.095 where: short stacking energy: -135.186 Base-Backbone interact. energy: -0.383 local terms energy: -138.597670 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -348.392196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.392196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.463917 (E_RNA) where: Base-Base interactions energy: -228.048 where: short stacking energy: -116.499 Base-Backbone interact. energy: -0.661 local terms energy: -119.755084 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -24.339 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: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -685.749734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.749734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.806926 (E_RNA) where: Base-Base interactions energy: -465.599 where: short stacking energy: -232.955 Base-Backbone interact. energy: 0.650 local terms energy: -220.857599 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -64.753 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: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -679.217265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.217265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.254823 (E_RNA) where: Base-Base interactions energy: -461.346 where: short stacking energy: -230.015 Base-Backbone interact. energy: -0.140 local terms energy: -217.768909 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -70.681 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -632.989568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.989568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.229757 (E_RNA) where: Base-Base interactions energy: -425.095 where: short stacking energy: -197.399 Base-Backbone interact. energy: 0.520 local terms energy: -208.655355 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -55.791 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: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -608.853482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.853482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.941273 (E_RNA) where: Base-Base interactions energy: -421.460 where: short stacking energy: -195.438 Base-Backbone interact. energy: -0.459 local terms energy: -187.022404 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -525.813198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.813198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.851604 (E_RNA) where: Base-Base interactions energy: -343.264 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.626 local terms energy: -181.961248 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -40.888 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -499.104565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.104565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.140716 (E_RNA) where: Base-Base interactions energy: -329.043 where: short stacking energy: -174.561 Base-Backbone interact. energy: -0.506 local terms energy: -169.591244 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -44.227 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: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -401.211838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.211838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.318410 (E_RNA) where: Base-Base interactions energy: -242.857 where: short stacking energy: -117.467 Base-Backbone interact. energy: -0.848 local terms energy: -157.613419 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -24.691 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: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -393.750648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.750648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.285277 (E_RNA) where: Base-Base interactions energy: -242.418 where: short stacking energy: -130.467 Base-Backbone interact. energy: -0.675 local terms energy: -151.191839 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -336.270186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.270186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.342230 (E_RNA) where: Base-Base interactions energy: -182.796 where: short stacking energy: -98.611 Base-Backbone interact. energy: -0.378 local terms energy: -153.168300 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -24.490 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: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -326.272079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.272079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.387134 (E_RNA) where: Base-Base interactions energy: -198.469 where: short stacking energy: -110.041 Base-Backbone interact. energy: 3.824 local terms energy: -131.742777 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -25.920 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -693.141318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.141318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.186043 (E_RNA) where: Base-Base interactions energy: -461.692 where: short stacking energy: -229.301 Base-Backbone interact. energy: -0.123 local terms energy: -231.370629 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -66.129 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -686.833231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.833231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.941083 (E_RNA) where: Base-Base interactions energy: -460.284 where: short stacking energy: -227.842 Base-Backbone interact. energy: 0.994 local terms energy: -227.650896 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -67.448 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: 482 Temperature: 1.000000 Total energy: -630.796053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.796053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.807351 (E_RNA) where: Base-Base interactions energy: -423.017 where: short stacking energy: -190.884 Base-Backbone interact. energy: 0.974 local terms energy: -208.764767 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -51.404 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: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -605.523141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.523141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.609132 (E_RNA) where: Base-Base interactions energy: -402.905 where: short stacking energy: -192.848 Base-Backbone interact. energy: -0.790 local terms energy: -201.914038 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -54.926 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: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -492.311539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.311539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.592587 (E_RNA) where: Base-Base interactions energy: -315.757 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.489 local terms energy: -176.346030 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -42.057 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: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -517.825934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.825934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.053402 (E_RNA) where: Base-Base interactions energy: -332.250 where: short stacking energy: -165.973 Base-Backbone interact. energy: 0.569 local terms energy: -186.371958 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -36.916 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: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -415.571665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.571665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.805208 (E_RNA) where: Base-Base interactions energy: -261.872 where: short stacking energy: -118.498 Base-Backbone interact. energy: -1.555 local terms energy: -152.377888 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -24.229 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: 482 Temperature: 1.250000 Total energy: -371.791358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.791358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.022416 (E_RNA) where: Base-Base interactions energy: -225.003 where: short stacking energy: -123.667 Base-Backbone interact. energy: -0.322 local terms energy: -146.697600 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -365.806791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.806791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.833824 (E_RNA) where: Base-Base interactions energy: -220.590 where: short stacking energy: -107.024 Base-Backbone interact. energy: -0.473 local terms energy: -144.770212 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -22.936 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: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -334.352632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.352632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.670232 (E_RNA) where: Base-Base interactions energy: -219.955 where: short stacking energy: -106.707 Base-Backbone interact. energy: -0.754 local terms energy: -113.960547 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -15.188 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: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -692.236630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.236630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.435804 (E_RNA) where: Base-Base interactions energy: -473.373 where: short stacking energy: -231.571 Base-Backbone interact. energy: -0.437 local terms energy: -218.625491 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -47.767 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -65.394 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -656.730363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.730363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.940970 (E_RNA) where: Base-Base interactions energy: -448.600 where: short stacking energy: -214.825 Base-Backbone interact. energy: -0.419 local terms energy: -207.921615 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -56.953 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: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -631.499378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.499378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.733913 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -197.677 Base-Backbone interact. energy: -0.888 local terms energy: -203.552727 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -36.333 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -615.851966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.851966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.128043 (E_RNA) where: Base-Base interactions energy: -423.946 where: short stacking energy: -186.508 Base-Backbone interact. energy: -0.478 local terms energy: -191.704298 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -44.070 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: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -500.832399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.832399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.832399 (E_RNA) where: Base-Base interactions energy: -325.872 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.174 local terms energy: -174.787175 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -40.680 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: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -504.109971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.109971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.254956 (E_RNA) where: Base-Base interactions energy: -318.894 where: short stacking energy: -156.707 Base-Backbone interact. energy: 1.432 local terms energy: -186.793289 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -401.051230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.051230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.314612 (E_RNA) where: Base-Base interactions energy: -251.333 where: short stacking energy: -131.443 Base-Backbone interact. energy: -0.900 local terms energy: -149.081643 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -37.062 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -30.555 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -373.030912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.030912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.147164 (E_RNA) where: Base-Base interactions energy: -218.727 where: short stacking energy: -107.963 Base-Backbone interact. energy: 0.705 local terms energy: -155.125221 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -349.488045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.488045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.656848 (E_RNA) where: Base-Base interactions energy: -202.246 where: short stacking energy: -104.636 Base-Backbone interact. energy: -0.639 local terms energy: -146.771236 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -330.629245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.629245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.936664 (E_RNA) where: Base-Base interactions energy: -185.939 where: short stacking energy: -98.667 Base-Backbone interact. energy: -0.757 local terms energy: -144.241507 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -20.609 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: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -693.312114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.312114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.546797 (E_RNA) where: Base-Base interactions energy: -461.944 where: short stacking energy: -225.784 Base-Backbone interact. energy: -0.114 local terms energy: -231.488790 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -69.373 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -666.889931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.889931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.921791 (E_RNA) where: Base-Base interactions energy: -443.096 where: short stacking energy: -210.495 Base-Backbone interact. energy: -0.936 local terms energy: -222.889624 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -63.909 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: 3, replica: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -597.993888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.993888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.114408 (E_RNA) where: Base-Base interactions energy: -411.611 where: short stacking energy: -170.870 Base-Backbone interact. energy: 0.644 local terms energy: -187.147118 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -590.727019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.727019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.804638 (E_RNA) where: Base-Base interactions energy: -404.352 where: short stacking energy: -180.366 Base-Backbone interact. energy: -1.779 local terms energy: -184.673877 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -524.366569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.366569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.557800 (E_RNA) where: Base-Base interactions energy: -340.716 where: short stacking energy: -175.730 Base-Backbone interact. energy: 0.487 local terms energy: -184.328888 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -513.753022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.753022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.844687 (E_RNA) where: Base-Base interactions energy: -338.216 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.087 local terms energy: -175.541296 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -40.719 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: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -402.965531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.965531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.965531 (E_RNA) where: Base-Base interactions energy: -240.001 where: short stacking energy: -147.131 Base-Backbone interact. energy: -0.770 local terms energy: -162.194643 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -34.035 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: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -381.876230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.876230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.163729 (E_RNA) where: Base-Base interactions energy: -239.788 where: short stacking energy: -128.826 Base-Backbone interact. energy: 0.729 local terms energy: -143.104837 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -359.606964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.606964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.660375 (E_RNA) where: Base-Base interactions energy: -214.000 where: short stacking energy: -118.496 Base-Backbone interact. energy: -0.266 local terms energy: -145.393805 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -39.903 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -21.141 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: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -363.659923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.659923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.884726 (E_RNA) where: Base-Base interactions energy: -228.086 where: short stacking energy: -110.133 Base-Backbone interact. energy: -1.078 local terms energy: -134.720322 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -15.422 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: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -693.480776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.480776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.522586 (E_RNA) where: Base-Base interactions energy: -465.867 where: short stacking energy: -227.830 Base-Backbone interact. energy: -0.487 local terms energy: -227.167769 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -66.430 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: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -659.160069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.160069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.199037 (E_RNA) where: Base-Base interactions energy: -447.375 where: short stacking energy: -217.373 Base-Backbone interact. energy: -0.939 local terms energy: -210.885397 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -63.423 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -614.824365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.824365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.440136 (E_RNA) where: Base-Base interactions energy: -426.497 where: short stacking energy: -207.262 Base-Backbone interact. energy: -0.269 local terms energy: -188.674371 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -54.388 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: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -612.698979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.698979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.850213 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -197.407 Base-Backbone interact. energy: 1.132 local terms energy: -201.919240 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -54.908 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -541.972172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.972172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.973822 (E_RNA) where: Base-Base interactions energy: -356.314 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.801 local terms energy: -184.859027 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -506.581519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.581519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.729987 (E_RNA) where: Base-Base interactions energy: -316.509 where: short stacking energy: -149.262 Base-Backbone interact. energy: -1.109 local terms energy: -189.112200 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -43.234 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: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -400.656615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.656615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.865201 (E_RNA) where: Base-Base interactions energy: -249.185 where: short stacking energy: -139.634 Base-Backbone interact. energy: 1.789 local terms energy: -153.469431 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -34.105 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: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -394.038937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.038937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.561816 (E_RNA) where: Base-Base interactions energy: -253.265 where: short stacking energy: -120.897 Base-Backbone interact. energy: -0.553 local terms energy: -140.743330 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -25.078 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: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -348.816325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.816325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.879683 (E_RNA) where: Base-Base interactions energy: -209.775 where: short stacking energy: -109.186 Base-Backbone interact. energy: 1.223 local terms energy: -140.327913 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -374.223265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.223265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.361196 (E_RNA) where: Base-Base interactions energy: -241.108 where: short stacking energy: -113.651 Base-Backbone interact. energy: -0.682 local terms energy: -132.571097 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -18.502 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: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -671.344698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.344698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.352151 (E_RNA) where: Base-Base interactions energy: -445.970 where: short stacking energy: -221.679 Base-Backbone interact. energy: -1.185 local terms energy: -224.196614 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -61.340 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: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -669.006620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.006620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.420232 (E_RNA) where: Base-Base interactions energy: -438.033 where: short stacking energy: -205.241 Base-Backbone interact. energy: -0.741 local terms energy: -230.646742 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -45.890 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -37.648 tors. eta vs tors. theta energy: -63.474 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -614.461827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.461827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.618991 (E_RNA) where: Base-Base interactions energy: -414.937 where: short stacking energy: -194.681 Base-Backbone interact. energy: -0.279 local terms energy: -199.402205 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -55.629 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -593.840601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.840601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.934347 (E_RNA) where: Base-Base interactions energy: -420.196 where: short stacking energy: -185.392 Base-Backbone interact. energy: -0.742 local terms energy: -172.996811 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -557.088133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.088133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.456135 (E_RNA) where: Base-Base interactions energy: -363.230 where: short stacking energy: -187.851 Base-Backbone interact. energy: -0.451 local terms energy: -193.775651 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -52.680 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: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -510.648413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.648413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.769353 (E_RNA) where: Base-Base interactions energy: -320.591 where: short stacking energy: -172.901 Base-Backbone interact. energy: -1.314 local terms energy: -188.863675 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -398.772619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.772619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.093946 (E_RNA) where: Base-Base interactions energy: -252.764 where: short stacking energy: -128.621 Base-Backbone interact. energy: -1.452 local terms energy: -144.877417 where: bonds (distance) C4'-P energy: -30.720 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -19.020 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: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -347.528658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.528658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.713715 (E_RNA) where: Base-Base interactions energy: -210.719 where: short stacking energy: -120.534 Base-Backbone interact. energy: -0.302 local terms energy: -136.693325 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -22.547 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -397.027211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.027211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.144918 (E_RNA) where: Base-Base interactions energy: -250.725 where: short stacking energy: -115.776 Base-Backbone interact. energy: 0.422 local terms energy: -146.841588 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -33.144 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: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -338.079757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.079757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.515088 (E_RNA) where: Base-Base interactions energy: -197.009 where: short stacking energy: -109.666 Base-Backbone interact. energy: 1.281 local terms energy: -142.786845 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -38.351 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -21.268 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -691.526839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.526839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.551381 (E_RNA) where: Base-Base interactions energy: -467.108 where: short stacking energy: -228.726 Base-Backbone interact. energy: -0.107 local terms energy: -224.336544 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -61.952 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -686.908694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.908694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.032525 (E_RNA) where: Base-Base interactions energy: -463.071 where: short stacking energy: -218.345 Base-Backbone interact. energy: -0.476 local terms energy: -223.486132 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -67.320 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: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -640.133390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.133390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.151713 (E_RNA) where: Base-Base interactions energy: -422.567 where: short stacking energy: -200.006 Base-Backbone interact. energy: -0.642 local terms energy: -216.942567 where: bonds (distance) C4'-P energy: -34.223 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -58.760 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -583.072881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.072881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.079794 (E_RNA) where: Base-Base interactions energy: -396.632 where: short stacking energy: -185.163 Base-Backbone interact. energy: -1.055 local terms energy: -185.391971 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -533.395172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.395172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.102033 (E_RNA) where: Base-Base interactions energy: -342.418 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.196 local terms energy: -191.488233 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -44.995 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: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -483.015458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.015458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.271307 (E_RNA) where: Base-Base interactions energy: -307.064 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.591 local terms energy: -175.616462 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -396.502632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.502632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.583973 (E_RNA) where: Base-Base interactions energy: -254.787 where: short stacking energy: -124.791 Base-Backbone interact. energy: -0.492 local terms energy: -141.304457 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -408.983824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.983824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.238899 (E_RNA) where: Base-Base interactions energy: -243.288 where: short stacking energy: -117.345 Base-Backbone interact. energy: 1.878 local terms energy: -167.829059 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -38.330 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -27.933 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: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -366.525576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.525576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.536473 (E_RNA) where: Base-Base interactions energy: -221.788 where: short stacking energy: -109.124 Base-Backbone interact. energy: -0.203 local terms energy: -144.545637 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -39.653 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -19.251 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: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -328.787207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.787207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.821820 (E_RNA) where: Base-Base interactions energy: -187.033 where: short stacking energy: -94.093 Base-Backbone interact. energy: 0.188 local terms energy: -141.977080 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -13.330 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: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -698.091943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.091943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.465360 (E_RNA) where: Base-Base interactions energy: -470.895 where: short stacking energy: -225.994 Base-Backbone interact. energy: 0.866 local terms energy: -228.436389 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -66.771 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: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -685.058969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.058969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.275066 (E_RNA) where: Base-Base interactions energy: -462.436 where: short stacking energy: -230.990 Base-Backbone interact. energy: -0.123 local terms energy: -222.715579 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -69.419 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -626.807970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.807970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.017097 (E_RNA) where: Base-Base interactions energy: -425.330 where: short stacking energy: -190.753 Base-Backbone interact. energy: -0.343 local terms energy: -201.344856 where: bonds (distance) C4'-P energy: -37.878 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -53.881 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -595.260890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.260890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.465026 (E_RNA) where: Base-Base interactions energy: -404.960 where: short stacking energy: -183.351 Base-Backbone interact. energy: -0.607 local terms energy: -189.898015 where: bonds (distance) C4'-P energy: -37.313 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -47.398 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: 488 Temperature: 1.100000 Total energy: -547.226107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.226107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.428801 (E_RNA) where: Base-Base interactions energy: -375.659 where: short stacking energy: -183.540 Base-Backbone interact. energy: -0.550 local terms energy: -171.219770 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -45.823 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: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -472.078643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.078643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.089292 (E_RNA) where: Base-Base interactions energy: -319.432 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.218 local terms energy: -152.438548 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -39.261 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: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -396.856901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.856901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.856901 (E_RNA) where: Base-Base interactions energy: -242.937 where: short stacking energy: -130.277 Base-Backbone interact. energy: -0.501 local terms energy: -153.418353 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -27.791 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: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -379.728697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.728697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.958520 (E_RNA) where: Base-Base interactions energy: -217.452 where: short stacking energy: -126.232 Base-Backbone interact. energy: -0.411 local terms energy: -162.095301 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -29.331 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: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -352.984103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.984103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.995249 (E_RNA) where: Base-Base interactions energy: -202.490 where: short stacking energy: -100.764 Base-Backbone interact. energy: -0.928 local terms energy: -149.577155 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -23.954 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: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -326.331555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.331555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.344980 (E_RNA) where: Base-Base interactions energy: -184.756 where: short stacking energy: -87.550 Base-Backbone interact. energy: -0.659 local terms energy: -140.929918 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -14.139 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: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -684.053506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.053506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.081992 (E_RNA) where: Base-Base interactions energy: -465.194 where: short stacking energy: -230.302 Base-Backbone interact. energy: 2.816 local terms energy: -221.703329 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -64.822 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: 489 Temperature: 0.950000 Total energy: -687.219626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.219626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.370678 (E_RNA) where: Base-Base interactions energy: -453.919 where: short stacking energy: -222.819 Base-Backbone interact. energy: -0.213 local terms energy: -233.238981 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -69.316 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: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -641.265243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.265243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.324969 (E_RNA) where: Base-Base interactions energy: -435.121 where: short stacking energy: -211.054 Base-Backbone interact. energy: 0.737 local terms energy: -206.940959 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -30.475 tors. eta vs tors. theta energy: -54.258 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -594.409820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.409820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.447100 (E_RNA) where: Base-Base interactions energy: -410.314 where: short stacking energy: -183.930 Base-Backbone interact. energy: -0.469 local terms energy: -183.664037 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -554.525376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.525376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.709622 (E_RNA) where: Base-Base interactions energy: -362.240 where: short stacking energy: -183.177 Base-Backbone interact. energy: -0.394 local terms energy: -192.076027 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -54.316 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: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -482.066726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.066726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.106485 (E_RNA) where: Base-Base interactions energy: -309.007 where: short stacking energy: -156.463 Base-Backbone interact. energy: 2.418 local terms energy: -175.517111 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -422.702314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.702314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.235354 (E_RNA) where: Base-Base interactions energy: -266.528 where: short stacking energy: -125.936 Base-Backbone interact. energy: -0.137 local terms energy: -156.570994 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -32.518 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: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -389.948947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.948947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.974628 (E_RNA) where: Base-Base interactions energy: -241.079 where: short stacking energy: -134.101 Base-Backbone interact. energy: -2.240 local terms energy: -146.654809 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -24.435 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: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -355.170874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.170874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.484723 (E_RNA) where: Base-Base interactions energy: -228.727 where: short stacking energy: -102.183 Base-Backbone interact. energy: -0.911 local terms energy: -125.846577 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -19.057 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: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -339.209921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.209921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.426354 (E_RNA) where: Base-Base interactions energy: -204.843 where: short stacking energy: -117.243 Base-Backbone interact. energy: -1.253 local terms energy: -133.331012 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -20.186 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: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -679.188415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.188415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.284305 (E_RNA) where: Base-Base interactions energy: -466.842 where: short stacking energy: -224.875 Base-Backbone interact. energy: 0.921 local terms energy: -213.363728 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -63.304 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: 490 Temperature: 0.950000 Total energy: -672.559098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.559098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.601996 (E_RNA) where: Base-Base interactions energy: -464.164 where: short stacking energy: -220.101 Base-Backbone interact. energy: -0.281 local terms energy: -208.156693 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -630.119761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.119761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.164646 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -185.140 Base-Backbone interact. energy: -1.064 local terms energy: -207.935855 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -54.256 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -601.059457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.059457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.395659 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -179.263 Base-Backbone interact. energy: -0.503 local terms energy: -177.078577 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -43.258 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: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -577.501355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.501355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.534878 (E_RNA) where: Base-Base interactions energy: -376.628 where: short stacking energy: -207.316 Base-Backbone interact. energy: -0.010 local terms energy: -200.896295 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -62.804 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -486.902902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.902902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.437392 (E_RNA) where: Base-Base interactions energy: -311.440 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.239 local terms energy: -175.758187 where: bonds (distance) C4'-P energy: -35.055 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -410.776046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.776046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.272837 (E_RNA) where: Base-Base interactions energy: -237.649 where: short stacking energy: -122.163 Base-Backbone interact. energy: 0.011 local terms energy: -173.634228 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -34.530 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: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -410.209124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.209124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.465230 (E_RNA) where: Base-Base interactions energy: -260.505 where: short stacking energy: -129.197 Base-Backbone interact. energy: -0.637 local terms energy: -149.323225 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -24.636 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: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -359.950996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.950996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.058137 (E_RNA) where: Base-Base interactions energy: -208.114 where: short stacking energy: -117.068 Base-Backbone interact. energy: 0.892 local terms energy: -152.836970 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -23.808 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: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -325.424359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.424359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.583791 (E_RNA) where: Base-Base interactions energy: -191.207 where: short stacking energy: -95.399 Base-Backbone interact. energy: -0.440 local terms energy: -133.936017 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -678.385702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.385702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.601891 (E_RNA) where: Base-Base interactions energy: -443.348 where: short stacking energy: -212.635 Base-Backbone interact. energy: 0.065 local terms energy: -235.318666 where: bonds (distance) C4'-P energy: -39.678 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -64.330 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: 491 Temperature: 0.950000 Total energy: -652.242259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.242259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.421776 (E_RNA) where: Base-Base interactions energy: -441.809 where: short stacking energy: -209.149 Base-Backbone interact. energy: -0.721 local terms energy: -209.892110 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -60.506 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -655.185846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.185846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.373979 (E_RNA) where: Base-Base interactions energy: -446.679 where: short stacking energy: -217.282 Base-Backbone interact. energy: -0.245 local terms energy: -208.450400 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -608.139198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.139198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.411329 (E_RNA) where: Base-Base interactions energy: -422.430 where: short stacking energy: -186.908 Base-Backbone interact. energy: -0.455 local terms energy: -185.526446 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -48.800 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: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -576.862584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.862584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.158580 (E_RNA) where: Base-Base interactions energy: -372.817 where: short stacking energy: -196.641 Base-Backbone interact. energy: -0.214 local terms energy: -204.127321 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -63.035 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: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -493.273051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.273051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.330894 (E_RNA) where: Base-Base interactions energy: -327.928 where: short stacking energy: -144.858 Base-Backbone interact. energy: -0.038 local terms energy: -165.365117 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -404.288489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.288489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.622589 (E_RNA) where: Base-Base interactions energy: -246.997 where: short stacking energy: -125.652 Base-Backbone interact. energy: -0.747 local terms energy: -156.878149 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -413.759082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.759082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.101937 (E_RNA) where: Base-Base interactions energy: -263.754 where: short stacking energy: -129.532 Base-Backbone interact. energy: -0.368 local terms energy: -149.979349 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -338.949603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.949603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.125656 (E_RNA) where: Base-Base interactions energy: -190.402 where: short stacking energy: -97.559 Base-Backbone interact. energy: -0.183 local terms energy: -148.540629 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -16.019 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: 491 Temperature: 1.350000 Total energy: -346.805152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.805152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.822805 (E_RNA) where: Base-Base interactions energy: -213.271 where: short stacking energy: -111.583 Base-Backbone interact. energy: -0.549 local terms energy: -133.002747 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -23.922 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: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -698.092568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.092568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.315641 (E_RNA) where: Base-Base interactions energy: -469.174 where: short stacking energy: -224.967 Base-Backbone interact. energy: -0.675 local terms energy: -228.466605 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -67.146 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: 492 Temperature: 0.950000 Total energy: -640.760970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.760970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.806528 (E_RNA) where: Base-Base interactions energy: -435.003 where: short stacking energy: -198.052 Base-Backbone interact. energy: -0.191 local terms energy: -205.612712 where: bonds (distance) C4'-P energy: -39.246 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -56.238 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: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -658.851518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.851518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.939605 (E_RNA) where: Base-Base interactions energy: -439.500 where: short stacking energy: -213.434 Base-Backbone interact. energy: -0.977 local terms energy: -218.462197 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -33.761 tors. eta vs tors. theta energy: -62.569 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -614.543143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.543143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.552124 (E_RNA) where: Base-Base interactions energy: -419.119 where: short stacking energy: -189.868 Base-Backbone interact. energy: -0.347 local terms energy: -195.086871 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -31.153 tors. eta vs tors. theta energy: -50.893 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: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -554.361668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.361668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.902125 (E_RNA) where: Base-Base interactions energy: -362.411 where: short stacking energy: -184.820 Base-Backbone interact. energy: 0.222 local terms energy: -192.713574 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -55.201 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: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -505.512660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.512660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.880817 (E_RNA) where: Base-Base interactions energy: -337.757 where: short stacking energy: -161.061 Base-Backbone interact. energy: -1.408 local terms energy: -166.716423 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -42.338 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: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -419.824155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.824155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.214989 (E_RNA) where: Base-Base interactions energy: -263.321 where: short stacking energy: -133.675 Base-Backbone interact. energy: 0.639 local terms energy: -157.532615 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -28.825 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: 492 Temperature: 1.250000 Total energy: -365.284328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.284328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.311192 (E_RNA) where: Base-Base interactions energy: -218.363 where: short stacking energy: -111.725 Base-Backbone interact. energy: -0.636 local terms energy: -146.312418 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -23.829 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: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -359.277704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.277704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.294613 (E_RNA) where: Base-Base interactions energy: -218.683 where: short stacking energy: -102.097 Base-Backbone interact. energy: -1.164 local terms energy: -139.447401 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -16.356 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: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -347.119555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.119555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.328842 (E_RNA) where: Base-Base interactions energy: -210.391 where: short stacking energy: -108.416 Base-Backbone interact. energy: -0.688 local terms energy: -136.249624 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -701.179689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.179689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.359434 (E_RNA) where: Base-Base interactions energy: -473.970 where: short stacking energy: -233.389 Base-Backbone interact. energy: -0.628 local terms energy: -226.760918 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -69.094 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: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -689.881874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.881874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.960734 (E_RNA) where: Base-Base interactions energy: -461.316 where: short stacking energy: -228.550 Base-Backbone interact. energy: -0.415 local terms energy: -228.229860 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -45.889 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -67.303 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -619.754412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.754412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.863984 (E_RNA) where: Base-Base interactions energy: -414.811 where: short stacking energy: -187.092 Base-Backbone interact. energy: -0.234 local terms energy: -204.818531 where: bonds (distance) C4'-P energy: -37.050 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -53.168 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: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -606.397897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.397897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.497878 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -176.556 Base-Backbone interact. energy: -0.848 local terms energy: -193.243827 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -44.541 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: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -538.320173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.320173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.434461 (E_RNA) where: Base-Base interactions energy: -340.149 where: short stacking energy: -162.430 Base-Backbone interact. energy: -0.239 local terms energy: -198.046225 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -507.190946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.190946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.328662 (E_RNA) where: Base-Base interactions energy: -333.267 where: short stacking energy: -167.619 Base-Backbone interact. energy: -1.495 local terms energy: -172.566576 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -443.672044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.672044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.714018 (E_RNA) where: Base-Base interactions energy: -290.943 where: short stacking energy: -132.392 Base-Backbone interact. energy: 1.956 local terms energy: -154.726759 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -385.206451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.206451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.293067 (E_RNA) where: Base-Base interactions energy: -234.751 where: short stacking energy: -122.390 Base-Backbone interact. energy: -1.065 local terms energy: -149.476760 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -26.110 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: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -397.425754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.425754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.425754 (E_RNA) where: Base-Base interactions energy: -249.158 where: short stacking energy: -133.355 Base-Backbone interact. energy: -0.310 local terms energy: -147.957414 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -23.584 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: 493 Temperature: 1.350000 Total energy: -377.792309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.792309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.451089 (E_RNA) where: Base-Base interactions energy: -235.148 where: short stacking energy: -118.703 Base-Backbone interact. energy: -0.294 local terms energy: -143.009339 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -39.619 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -25.317 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: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -693.277018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.277018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.277018 (E_RNA) where: Base-Base interactions energy: -465.485 where: short stacking energy: -224.827 Base-Backbone interact. energy: -0.179 local terms energy: -227.613441 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -65.991 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: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -672.580247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.580247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.699845 (E_RNA) where: Base-Base interactions energy: -449.918 where: short stacking energy: -223.304 Base-Backbone interact. energy: -0.190 local terms energy: -222.591230 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -65.969 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: 494 Temperature: 1.000000 Total energy: -613.984997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.984997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.217665 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -187.274 Base-Backbone interact. energy: 0.473 local terms energy: -201.153867 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -54.725 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: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -598.906705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.906705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.101695 (E_RNA) where: Base-Base interactions energy: -420.106 where: short stacking energy: -184.396 Base-Backbone interact. energy: -0.754 local terms energy: -178.240948 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -526.451892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.451892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.562762 (E_RNA) where: Base-Base interactions energy: -337.344 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.478 local terms energy: -188.741048 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -495.452541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.452541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.687540 (E_RNA) where: Base-Base interactions energy: -313.951 where: short stacking energy: -152.673 Base-Backbone interact. energy: -0.832 local terms energy: -180.904716 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -34.710 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: 494 Temperature: 1.200000 Total energy: -433.440898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.440898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.533307 (E_RNA) where: Base-Base interactions energy: -262.314 where: short stacking energy: -117.989 Base-Backbone interact. energy: -0.646 local terms energy: -170.573665 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -377.291241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.291241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.453031 (E_RNA) where: Base-Base interactions energy: -228.273 where: short stacking energy: -112.416 Base-Backbone interact. energy: -2.522 local terms energy: -146.657697 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -391.886368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.886368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.080411 (E_RNA) where: Base-Base interactions energy: -246.205 where: short stacking energy: -119.138 Base-Backbone interact. energy: 1.439 local terms energy: -147.314796 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -332.774676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.774676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.262442 (E_RNA) where: Base-Base interactions energy: -187.853 where: short stacking energy: -102.506 Base-Backbone interact. energy: -0.580 local terms energy: -145.829184 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -685.824172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.824172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.904283 (E_RNA) where: Base-Base interactions energy: -453.407 where: short stacking energy: -236.038 Base-Backbone interact. energy: -0.312 local terms energy: -232.184856 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -71.300 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -654.055467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.055467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.055467 (E_RNA) where: Base-Base interactions energy: -437.280 where: short stacking energy: -199.650 Base-Backbone interact. energy: -1.205 local terms energy: -215.570340 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -56.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -667.803749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.803749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.368938 (E_RNA) where: Base-Base interactions energy: -443.232 where: short stacking energy: -221.805 Base-Backbone interact. energy: -0.257 local terms energy: -224.879941 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -46.255 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -64.883 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -613.279044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.279044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.583844 (E_RNA) where: Base-Base interactions energy: -416.520 where: short stacking energy: -193.676 Base-Backbone interact. energy: -0.460 local terms energy: -196.603698 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -54.070 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: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -534.145311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.145311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.340135 (E_RNA) where: Base-Base interactions energy: -336.580 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.216 local terms energy: -197.544772 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -512.738693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.738693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.738693 (E_RNA) where: Base-Base interactions energy: -333.938 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.170 local terms energy: -178.631497 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -46.993 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: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -457.663956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.663956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.815435 (E_RNA) where: Base-Base interactions energy: -291.978 where: short stacking energy: -146.213 Base-Backbone interact. energy: 0.130 local terms energy: -165.967830 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -393.663229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.663229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.702116 (E_RNA) where: Base-Base interactions energy: -239.704 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.022 local terms energy: -153.975983 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -23.754 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: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -353.291900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.291900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.368066 (E_RNA) where: Base-Base interactions energy: -224.226 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.346 local terms energy: -128.795686 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -326.201155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.201155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.426371 (E_RNA) where: Base-Base interactions energy: -201.188 where: short stacking energy: -101.788 Base-Backbone interact. energy: 0.829 local terms energy: -126.067022 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -14.691 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: 496 Temperature: 0.900000 Total energy: -696.171097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.171097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.364444 (E_RNA) where: Base-Base interactions energy: -469.577 where: short stacking energy: -230.062 Base-Backbone interact. energy: 1.908 local terms energy: -228.695399 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -67.585 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: 496 Temperature: 0.950000 Total energy: -656.528245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.528245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.794982 (E_RNA) where: Base-Base interactions energy: -447.448 where: short stacking energy: -218.672 Base-Backbone interact. energy: -0.211 local terms energy: -209.136023 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -63.161 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -666.713766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.713766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.837452 (E_RNA) where: Base-Base interactions energy: -457.287 where: short stacking energy: -227.508 Base-Backbone interact. energy: -0.694 local terms energy: -208.856486 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -62.360 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: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -598.746347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.746347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.813015 (E_RNA) where: Base-Base interactions energy: -410.686 where: short stacking energy: -209.537 Base-Backbone interact. energy: -0.533 local terms energy: -187.594163 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -58.075 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: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -545.068255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.068255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.403098 (E_RNA) where: Base-Base interactions energy: -359.908 where: short stacking energy: -181.496 Base-Backbone interact. energy: -0.102 local terms energy: -185.393511 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -505.526293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.526293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.818051 (E_RNA) where: Base-Base interactions energy: -328.656 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.536 local terms energy: -176.625761 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -40.303 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: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -440.650932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.650932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.824979 (E_RNA) where: Base-Base interactions energy: -276.934 where: short stacking energy: -138.361 Base-Backbone interact. energy: -0.355 local terms energy: -163.536055 where: bonds (distance) C4'-P energy: -35.525 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -387.853808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.853808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.192122 (E_RNA) where: Base-Base interactions energy: -226.367 where: short stacking energy: -119.559 Base-Backbone interact. energy: 0.172 local terms energy: -161.996938 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -32.513 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: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -354.468334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.468334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.802362 (E_RNA) where: Base-Base interactions energy: -229.654 where: short stacking energy: -112.607 Base-Backbone interact. energy: 2.571 local terms energy: -127.719834 where: bonds (distance) C4'-P energy: -35.425 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -358.396851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.396851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.503936 (E_RNA) where: Base-Base interactions energy: -216.002 where: short stacking energy: -111.016 Base-Backbone interact. energy: 0.869 local terms energy: -143.371426 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -27.397 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: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -701.046537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.046537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.138898 (E_RNA) where: Base-Base interactions energy: -460.734 where: short stacking energy: -232.745 Base-Backbone interact. energy: -0.192 local terms energy: -240.213783 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -50.826 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -68.996 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: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -659.648677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.648677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.702940 (E_RNA) where: Base-Base interactions energy: -449.778 where: short stacking energy: -214.866 Base-Backbone interact. energy: 0.458 local terms energy: -210.383349 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -57.593 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: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -645.977067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.977067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.025415 (E_RNA) where: Base-Base interactions energy: -436.623 where: short stacking energy: -208.847 Base-Backbone interact. energy: -0.313 local terms energy: -209.089287 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -63.343 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: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -611.506418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.506418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.772980 (E_RNA) where: Base-Base interactions energy: -406.573 where: short stacking energy: -195.001 Base-Backbone interact. energy: 0.243 local terms energy: -205.443131 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -53.849 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: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -547.566325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.566325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.721965 (E_RNA) where: Base-Base interactions energy: -359.161 where: short stacking energy: -175.851 Base-Backbone interact. energy: -1.632 local terms energy: -186.929422 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -51.057 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: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -497.074681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.074681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.141746 (E_RNA) where: Base-Base interactions energy: -325.197 where: short stacking energy: -145.735 Base-Backbone interact. energy: -0.187 local terms energy: -171.758106 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -37.233 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: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -485.644395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.644395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.744510 (E_RNA) where: Base-Base interactions energy: -319.174 where: short stacking energy: -148.552 Base-Backbone interact. energy: 0.170 local terms energy: -166.740193 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -32.765 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: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -362.697075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.697075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.034408 (E_RNA) where: Base-Base interactions energy: -218.472 where: short stacking energy: -109.023 Base-Backbone interact. energy: -0.971 local terms energy: -143.591471 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -19.633 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -347.145800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.145800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.419409 (E_RNA) where: Base-Base interactions energy: -209.008 where: short stacking energy: -106.432 Base-Backbone interact. energy: -0.220 local terms energy: -138.191712 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -20.136 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: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -321.964540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.964540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.664944 (E_RNA) where: Base-Base interactions energy: -194.102 where: short stacking energy: -104.993 Base-Backbone interact. energy: -0.433 local terms energy: -129.129990 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)